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Corticosterone

PubChem CID
5753
Structure
Corticosterone_small.png
Corticosterone_3D_Structure.png
Corticosterone__Crystal_Structure.png
Molecular Formula
Synonyms
  • CORTICOSTERONE
  • 50-22-6
  • 17-Deoxycortisol
  • Reichstein's substance H
  • Kendall's compound B
Molecular Weight
346.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-18
Description
Corticosterone is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.
An adrenocortical steroid that has modest but significant activities as a mineralocorticoid and a glucocorticoid. (From Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1437)
Corticosterone has been reported in Homo sapiens with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Corticosterone.png

1.2 3D Conformer

1.3 Crystal Structures

CCDC Number
Associated Article
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H30O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 ChEMBL ID

2.3.6 DrugBank ID

2.3.7 DSSTox Substance ID

2.3.8 HMDB ID

2.3.9 KEGG ID

2.3.10 Lipid Maps ID (LM_ID)

2.3.11 Metabolomics Workbench ID

2.3.12 NCI Thesaurus Code

2.3.13 Nikkaji Number

2.3.14 NSC Number

2.3.15 Pharos Ligand ID

2.3.16 Wikidata

2.3.17 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

Corticosterone

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
346.21440943 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
346.21440943 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
74.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
638
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Melting Point

179 °C

3.2.3 Solubility

0.199 mg/mL

3.2.4 LogP

1.94
HANSCH,C ET AL. (1995)

3.2.5 Collision Cross Section

186.8 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

211.8 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

208.4 Ų [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

186.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

186.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

186.46 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

209 Ų [M+K]+

212.2 Ų [M+Na]+

187 Ų [M+H]+

186.8 Ų [M-H]-

S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium | DOI:10.5281/zenodo.2658162

3.2.6 Kovats Retention Index

Semi-standard non-polar
3341.1

3.3 SpringerMaterials Properties

3.4 Chemical Classes

3.4.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
3.4.1.1 Human Drugs
Pharmaceuticals
S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University | DOI:10.5281/zenodo.3955664

3.4.2 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

3.4.3 Lipids

Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 4
View All
Spectra ID
Instrument Type
Varian
Frequency
600 MHz
Solvent
Water
pH
7.00
Shifts [ppm]:Intensity
1.22:0.67, 1.76:2.64, 4.33:5.95, 1.35:0.65, 1.11:1.18, 2.92:5.56, 2.28:1.33, 1.64:1.12, 1.74:3.37, 1.17:2.24, 1.75:2.93, 1.77:3.35, 1.93:1.12, 2.16:1.08, 1.67:1.27, 1.75:4.77, 1.13:0.74, 2.05:3.42, 2.56:2.52, 1.21:0.54, 2.17:1.04, 2.16:1.85, 1.65:1.16, 2.59:3.15, 1.36:0.83, 1.07:0.41, 4.42:1.96, 2.54:2.36, 2.06:3.25, 1.89:0.89, 2.97:0.56, 5.76:6.33, 2.52:1.04, 2.99:0.50, 2.37:0.96, 1.19:1.03, 1.90:1.84, 2.08:1.18, 2.40:1.05, 2.51:0.88, 1.10:1.45, 2.08:1.88, 1.16:1.81, 0.81:16.46, 1.74:2.84, 0.86:1.81, 2.35:1.05, 2.38:1.33, 1.96:1.20, 2.55:1.50, 2.15:1.39, 1.18:1.77, 1.25:0.82, 2.39:2.34, 1.10:1.14, 2.31:1.49, 2.98:1.04, 1.24:1.09, 0.00:100.00, 1.73:2.87, 1.67:1.25, 1.41:1.23, 1.77:2.21, 2.89:6.02, 1.23:0.95, 1.19:0.83, 1.98:1.26, 1.93:1.09, 2.29:1.24, 2.31:1.68, 0.84:0.71, 1.99:1.25, 1.70:1.18, 2.91:6.21, 2.09:0.99, 1.38:25.47, 1.97:1.33, 1.26:0.97, 2.07:2.08, 1.91:1.80, 0.82:6.10, 2.13:1.15, 4.32:6.06, 2.14:2.27, 1.78:2.41, 2.57:2.40, 2.90:2.41, 1.15:1.63, 1.07:0.61, 1.37:1.38, 1.88:0.71, 2.60:1.31, 1.80:1.08, 1.82:0.64
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Spectra ID
Instrument Type
JEOL
Frequency
400 MHz
Solvent
CDCl3
Shifts [ppm]:Intensity
2.22:95.00, 1.81:91.00, 2.47:44.00, 2.03:66.00, 2.26:77.00, 2.18:42.00, 1.02:69.00, 4.42:77.00, 1.57:53.00, 2.18:110.00, 1.83:46.00, 2.50:45.00, 3.37:41.00, 2.13:78.00, 1.42:44.00, 5.68:169.00, 2.49:70.00, 2.38:47.00, 2.00:98.00, 1.45:1000.00, 3.35:38.00, 2.10:89.00, 1.89:38.00, 2.27:60.00, 1.13:40.00, 1.76:43.00, 2.37:88.00, 2.50:49.00, 1.61:68.00, 2.24:98.00, 2.23:119.00, 1.01:66.00, 1.12:40.00, 2.51:42.00, 1.46:64.00, 1.74:61.00, 3.37:42.00, 2.41:107.00, 1.81:89.00, 2.19:76.00, 1.09:41.00, 2.48:90.00, 1.40:39.00, 4.20:109.00, 4.18:94.00, 3.35:39.00, 2.27:50.00, 2.20:73.00, 2.45:88.00, 2.39:59.00, 2.48:53.00, 2.02:46.00, 2.21:81.00, 1.83:61.00, 2.04:46.00, 1.99:49.00, 1.06:39.00, 2.52:47.00, 2.21:54.00, 0.93:782.00, 1.77:48.00, 2.36:51.00, 1.07:40.00, 2.44:78.00, 1.14:47.00, 1.88:42.00, 2.05:44.00, 1.61:64.00, 2.01:50.00, 2.09:84.00, 4.42:75.00, 2.12:77.00, 2.26:60.00, 1.79:58.00, 4.19:109.00, 0.98:64.00, 3.36:64.00, 0.99:68.00, 1.85:67.00, 1.77:49.00, 5.68:171.00, 2.33:48.00, 2.02:82.00, 1.79:84.00, 1.09:40.00, 1.75:77.00, 1.58:59.00, 4.21:93.00, 1.81:87.00, 1.10:60.00, 1.86:74.00, 2.47:66.00, 1.15:45.00, 2.04:38.00, 1.43:57.00, 2.22:61.00
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4.1.2 13C NMR Spectra

1 of 3
View All
Spectra ID
Instrument Type
Varian
Frequency
25.16 MHz
Solvent
CDCl3
Shifts [ppm]:Intensity
20.95:772.00, 67.91:930.00, 69.19:754.00, 31.39:930.00, 171.90:930.00, 43.78:930.00, 56.34:965.00, 57.53:947.00, 35.00:719.00, 32.01:702.00, 33.81:719.00, 59.48:877.00, 24.44:754.00, 22.47:737.00, 209.95:860.00, 199.46:772.00, 122.43:825.00, 47.90:719.00, 15.96:754.00, 32.59:737.00, 39.23:1000.00
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Source of Sample
M. L. Lewbart, Crozer-Chester Medical Center Chester, Pennsylvania
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 2D NMR Spectra

4.2.1 1H-13C NMR Spectra

2D NMR Spectra Type
1H-13C HSQC
Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
CDCl3
pH
7.00
Shifts [ppm] (F2:F1):Intensity
1.08:32.68:0.05, 2.10:47.95:0.02, 4.42:68.02:0.27, 2.40:59.34:0.19, 1.43:24.44:0.05, 1.45:21.00:1.00, 2.22:22.43:0.04, 2.20:34.76:0.07, 2.37:33.97:0.12, 1.14:57.55:0.13, 0.94:16.05:0.08, 4.23:69.32:0.09, 1.00:56.26:0.10, 1.61:48.02:0.03, 2.49:32.04:0.10, 1.86:35.05:0.09, 2.01:31.39:0.14, 1.82:24.44:0.06, 2.28:31.74:0.10, 2.02:32.61:0.12, 1.80:22.43:0.04, 2.47:33.83:0.04, 5.69:122.54:0.40
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4.3 Mass Spectrometry

4.3.1 GC-MS

1 of 13
View All
Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

315.0 99.99

269.0 71.05

316.0 22.55

227.0 17.17

270.0 15.53

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Notes
instrument=HITACHI M-80
2 of 13
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Spectra ID
Instrument Type
GC-MS
Top 5 Peaks

89.0 1

103.0 0.78

91.0 0.59

79.0 0.37

105.0 0.35

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4.3.2 MS-MS

1 of 12
View All
Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

347.3 100

329.201 6.44

311.15 2

121.033 1.95

293.115 1.64

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad
2 of 12
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Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

121.009 100

105.067 80.62

91.093 74.42

97.081 72.87

93.084 65.12

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad

4.3.3 LC-MS

1 of 40
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Authors
da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
Instrument
Agilent 6560 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20 eV
Fragmentation Mode
CID
Column Name
Direct injection
Retention Time
0.184 min
Precursor m/z
347.2217
Precursor Adduct
[M+H]+
Top 5 Peaks

121.0642 999

97.0642 409

123.0792 341

119.0853 316

147.08 314

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License
CC BY
2 of 40
View All
Authors
da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
Instrument
Agilent 6560 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10 eV
Fragmentation Mode
CID
Column Name
Direct injection
Retention Time
0.182 min
Precursor m/z
347.2217
Precursor Adduct
[M+H]+
Top 5 Peaks

347.2215 999

329.2111 485

293.1898 170

311.2003 161

121.065 151

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License
CC BY

4.3.4 Other MS

1 of 2
Authors
HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
Instrument
HITACHI M-80
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 20 eV
Top 5 Peaks

315 999

269 711

316 226

227 172

270 155

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License
CC BY-NC-SA
2 of 2
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
347.222
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks

121.065620 100

347.220886 80.27

329.210632 67.50

91.056419 46.44

105.071358 45.37

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4.4 UV Spectra

4.4.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.5 IR Spectra

4.5.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Catalog Number
C 388
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bio-Rad FTS
Technique
KBr1 0.56mg
Source of Spectrum
Forensic Spectral Research
Source of Sample
Steraloids
Catalog Number
Q1550-020
Lot Number
L1750
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.5.2 ATR-IR Spectra

1 of 2
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II) ground
Source of Spectrum
Forensic Spectral Research
Source of Sample
Steraloids Inc.
Catalog Number
Q1550-020
Lot Number
L1750
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Source of Sample
Aldrich
Catalog Number
862290
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.6 Raman Spectra

Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Steraloids Inc.
Catalog Number
Q1550-020
Lot Number
L1750
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Drug and Medication Information

7.1 Drug Indication

7.2 Clinical Trials

7.2.1 ClinicalTrials.gov

8 Food Additives and Ingredients

8.1 Associated Foods

9 Pharmacology and Biochemistry

9.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents
Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

9.2 Human Metabolite Information

9.2.1 Tissue Locations

  • Adipose Tissue
  • Adrenal Cortex
  • Adrenal Gland
  • Brain
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Liver
  • Neuron
  • Ovary
  • Placenta
  • Platelet
  • Spleen
  • Testis

9.2.2 Cellular Locations

  • Cytoplasm
  • Endoplasmic reticulum
  • Extracellular
  • Membrane
  • Mitochondria

9.2.3 Metabolite Pathways

9.3 Biochemical Reactions

10 Use and Manufacturing

10.1 Uses

10.1.1 Use Classification

Pharmaceuticals
S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University | DOI:10.5281/zenodo.3955664

11 Safety and Hazards

11.1 Hazards Identification

11.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

11.1.2 Hazard Classes and Categories

Skin Sens. 1 (97.5%)

12 Associated Disorders and Diseases

Disease
Depersonalization disorder
References
PubMed: 11448093

13 Literature

13.1 Consolidated References

13.2 NLM Curated PubMed Citations

13.3 Springer Nature References

13.4 Wiley References

13.5 Nature Journal References

13.6 Chemical Co-Occurrences in Literature

13.7 Chemical-Gene Co-Occurrences in Literature

13.8 Chemical-Disease Co-Occurrences in Literature

14 Patents

14.1 Depositor-Supplied Patent Identifiers

14.2 WIPO PATENTSCOPE

14.3 Chemical Co-Occurrences in Patents

14.4 Chemical-Disease Co-Occurrences in Patents

14.5 Chemical-Gene Co-Occurrences in Patents

15 Interactions and Pathways

15.1 Protein Bound 3D Structures

15.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

15.2 Chemical-Target Interactions

15.3 Drug-Drug Interactions

15.4 Pathways

16 Biological Test Results

16.1 BioAssay Results

17 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

18 Classification

18.1 MeSH Tree

18.2 NCI Thesaurus Tree

18.3 ChEBI Ontology

18.4 LIPID MAPS Classification

18.5 KEGG: Metabolite

18.6 KEGG: Lipid

18.7 ChemIDplus

18.8 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

18.9 ChEMBL Target Tree

18.10 UN GHS Classification

18.11 NORMAN Suspect List Exchange Classification

18.12 CCSBase Classification

18.13 EPA DSSTox Classification

18.14 LOTUS Tree

18.15 EPA Substance Registry Services Tree

18.16 MolGenie Organic Chemistry Ontology

19 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
  2. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
  3. Drug Gene Interaction database (DGIdb)
    LICENSE
    The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
    http://www.dgidb.org/downloads
  4. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
  5. IUPHAR/BPS Guide to PHARMACOLOGY
    LICENSE
    The Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)
    https://www.guidetopharmacology.org/about.jsp#license
    Guide to Pharmacology Target Classification
    https://www.guidetopharmacology.org/targets.jsp
  6. Therapeutic Target Database (TTD)
    (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
    https://idrblab.net/ttd/data/drug/details/D03TNT
  7. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  8. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  9. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  10. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  11. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  12. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  13. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  14. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  15. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Corticosterone
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  16. ChEBI
  17. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  18. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  19. Open Targets
    LICENSE
    Datasets generated by the Open Targets Platform are freely available for download.
    https://platform-docs.opentargets.org/licence
  20. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  21. ClinicalTrials.gov
    LICENSE
    The ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.
    https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
  22. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  23. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  24. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
  25. SpectraBase
    11.BETA.,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
    https://spectrabase.com/spectrum/15fra6mtibF
  26. Japan Chemical Substance Dictionary (Nikkaji)
  27. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  28. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  29. Natural Product Activity and Species Source (NPASS)
  30. MassBank Europe
  31. Metabolomics Workbench
  32. Nature Synthesis
  33. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
  34. Protein Data Bank in Europe (PDBe)
  35. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  36. Rhea - Annotated Reactions Database
    LICENSE
    Rhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.
    https://www.rhea-db.org/help/license-disclaimer
  37. Springer Nature
  38. SpringerMaterials
  39. The Cambridge Structural Database
  40. Wikidata
  41. Wikipedia
  42. Wiley
  43. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  44. PubChem
  45. GHS Classification (UNECE)
  46. EPA Substance Registry Services
  47. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  48. PATENTSCOPE (WIPO)
  49. NCBI
CONTENTS