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3-Aminopropanol

PubChem CID
9086
Structure
3-Aminopropanol_small.png
3-Aminopropanol_3D_Structure.png
3-Aminopropanol__Crystal_Structure.png
Molecular Formula
Synonyms
  • 3-Aminopropan-1-ol
  • 3-Aminopropanol
  • 3-Amino-1-propanol
  • 156-87-6
  • 1-Propanol, 3-amino-
Molecular Weight
75.11 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-27
Description
N-propanolamine is a colorless to pale yellow liquid with a fishy odor. Less dense than water. Melting point 12.4 °C (54 °F). Moderately toxic by ingestion.
3-aminopropan-1-ol is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Aminopropanol.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 7
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CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-bAla-ol
Sequence
X
HELM
PEPTIDE1{[C(CN)CO]}$$$$
IUPAC
beta-alaninol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-aminopropan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

WUGQZFFCHPXWKQ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C(CN)CO
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

3.2 Molecular Formula

C3H9NO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

156-87-6

3.3.2 European Community (EC) Number

3.3.3 UNII

3.3.4 UN Number

3.3.5 ChEBI ID

3.3.6 ChEMBL ID

3.3.7 DSSTox Substance ID

3.3.8 Nikkaji Number

3.3.9 NSC Number

3.3.10 Wikidata

3.3.11 Wikipedia

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • 3-amino-1-propanol
  • 3-aminopropan-1-ol

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
75.11 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
-1.1
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
2
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
75.068413911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
75.068413911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
5
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
16.4
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
0
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)

4.2 Experimental Properties

4.2.1 Physical Description

N-propanolamine is a colorless to pale yellow liquid with a fishy odor. Less dense than water. Melting point 12.4 °C (54 °F). Moderately toxic by ingestion.
Colorless to pale yellow liquid with a fishy odor; mp = 12.4 deg C; [CAMEO] Colorless liquid with an odor of amines; mp = 11 deg C; [Alfa Aesar MSDS]

4.2.2 Color / Form

COLORLESS LIQUID
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

4.2.3 Boiling Point

369.5 °F at 760 mmHg (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
187-188 °C @ 756 MM HG
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-459

4.2.4 Melting Point

52 °F (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
12.4 °C
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

4.2.5 Flash Point

175 °F (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
175 °F
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

4.2.6 Solubility

SOL IN WATER, ALCOHOL & ETHER
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-459
MISCIBLE WITH ACETONE & CHLOROFORM
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

4.2.7 Density

0.982 at 68 °F (USCG, 1999) - Less dense than water; will float
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
0.9824 @ 26 °C/4 °C
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-459

4.2.8 Vapor Pressure

0.07 [mmHg]

4.2.9 Refractive Index

INDEX OF REFRACTION: 1.4617 @ 20 °C
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-459

4.2.10 Dissociation Constants

4.2.11 Kovats Retention Index

Standard non-polar
785, 740, 770, 773, 826
Standard polar
1555, 1534, 1548, 1548, 1555, 1570, 1577

4.3 SpringerMaterials Properties

4.4 Chemical Classes

Nitrogen Compounds -> Amino Alcohols, Other

5 Spectral Information

5.1 1D NMR Spectra

1 of 2
1D NMR Spectra
NMR: 6195 (Sadtler Research Laboratories Spectral Collection)
2 of 2
1D NMR Spectra

5.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian A-60
Source of Sample
EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK
Catalog Number
P6788 (PRACTICAL GRADE)
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.2 13C NMR Spectra

1 of 2
Source of Sample
Eastman Organic Chemicals, Rochester, New York
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Bruker HX-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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5.2 Mass Spectrometry

5.2.1 GC-MS

1 of 6
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MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-6M
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

30 99.99

18 22.20

28 11.40

44 6.50

31 5.70

Thumbnail
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License
CC BY-NC-SA
2 of 6
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-7M
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

30 99.99

18 21.75

28 10.74

44 7.09

31 6.33

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License
CC BY-NC-SA

5.2.2 MS-MS

NIST Number
1051591
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
76.0757
Total Peaks
2
m/z Top Peak
58.1
m/z 2nd Highest
30
m/z 3rd Highest
0
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5.2.3 Other MS

1 of 3
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Other MS
MASS: 24 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
2 of 3
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Authors
YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
Instrument
HITACHI RMU-6M
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks

30 999

18 222

28 114

44 65

31 57

Thumbnail
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License
CC BY-NC-SA

5.3 IR Spectra

IR Spectra
IR: 5826 (Sadtler Research Laboratories Prism Collection)

5.3.1 FTIR Spectra

1 of 2
Instrument Name
Bio-Rad FTS
Technique
Neat (KBr)
Source of Spectrum
Forensic Spectral Research
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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5.3.2 ATR-IR Spectra

1 of 2
Instrument Name
PerkinElmer SpectrumTwo
Technique
ATR-IR
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Sample
Aldrich
Catalog Number
A76400
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.3.3 Near IR Spectra

1 of 2
Instrument Name
BRUKER IFS 88
Technique
NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=8301,REO=2,CNM=HEI,ZFF=2
Source of Spectrum
Prof. Buback, University of Goettingen, Germany
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
BRUKER IFS 88
Technique
NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=8301,REO=2,CNM=HEI,ZFF=2
Source of Spectrum
Prof. Buback, University of Goettingen, Germany
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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5.3.4 Vapor Phase IR Spectra

1 of 2
Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Bruker IFS 85
Technique
Gas-GC
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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7 Chemical Vendors

8 Food Additives and Ingredients

8.1 Associated Foods

9 Use and Manufacturing

9.1 Uses

Sources/Uses
Used as a chemical intermediate; [HSDB]
CHEM INT FOR DEXPANTHENOL, A GASTROINTESTINAL DRUG
SRI
Organic intermediate
SAX. HAWLEY'S CONDENSED CHEM DICTNRY 11TH ED 1987 p.62

9.1.1 Industry Uses

  • Intermediate
  • Monomers
  • Other

9.2 Formulations / Preparations

GRADE: 99% PURE.
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

9.3 U.S. Production

Aggregated Product Volume

2019: <1,000,000 lb

2018: <1,000,000 lb

2017: <1,000,000 lb

2016: <1,000,000 lb

(1977) No Data
SRI
(1980) PROBABLY GREATER THAN 2.27X10+6 GRAMS
SRI

9.4 U.S. Imports

(1977) No Data
SRI
(1979) No Data
SRI

9.5 U.S. Exports

(1977) No Data
SRI
(1979) No Data
SRI

9.6 General Manufacturing Information

Industry Processing Sectors
  • All Other Basic Organic Chemical Manufacturing
  • Plastics Material and Resin Manufacturing
  • All Other Chemical Product and Preparation Manufacturing
EPA TSCA Commercial Activity Status
1-Propanol, 3-amino-: ACTIVE

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

1 of 2
View All
Note
Pictograms displayed are for 99.6% (240 of 241) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 0.4% (1 of 241) of reports.
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H302 (92.1%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (12%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H314 (99.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H318 (54.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statement Codes

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, 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 241 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 1 of 241 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 11 notifications provided by 240 of 241 reports by companies with hazard statement code(s).

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.

10.1.2 Hazard Classes and Categories

Acute Tox. 4 (92.1%)

Acute Tox. 4 (12%)

Skin Corr. 1 (99.6%)

Eye Dam. 1 (54.8%)

Flammable liquids - Category 4

Acute toxicity (Dermal) - Category 4

Skin corrosion/irritation - Category 1

Serious eye damage/eye irritation - Category 1

10.1.3 Health Hazards

If inhaled may be harmful. Contact may cause burns to skin and eyes. (Organic base.) (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.1.4 Fire Hazards

Special Hazards of Combustion Products: Toxic oxides of nitrogen may form in fire.

Behavior in Fire: May produce toxic oxides of nitrogen. (USCG, 1999)

U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.1.5 Hazards Summary

A severe eye and moderate to severe skin irritant; [RTECS] Moderately toxic by ingestion; [CAMEO] A moderate irritant; [HSDB] A fairly severe skin irritant that may cause second-degree burns following a few minutes contact; Causes irritation or burns to eyes; Vapors cause moderate irritation; [CHRIS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS]

10.2 First Aid Measures

10.2.1 First Aid

INHALATION: Move victim to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.

SKIN AND EYES: Immediately flush skin or eyes with running water for at least 15 minutes; hold eyelids open if necessary. Remove and isolate contaminated clothing and shoes. Maintain normal body temperature. (USCG, 1999)

U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.3 Fire Fighting

Fire Extinguishing Agents: Small fires: Dry chemical, CO2, water spray or alcohol foam. Large fires: Water spray, fog or alcohol foam. (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.4 Accidental Release Measures

10.4.1 Isolation and Evacuation

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.

SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.

FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

10.5 Handling and Storage

10.5.1 Nonfire Spill Response

Neutralizing Agents for Acids and Caustics: Cover spilled material with sodium bisulfate. Flush with water. (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.6 Exposure Control and Personal Protection

10.6.1 Personal Protective Equipment (PPE)

Wear butyl rubber gloves and face shield or all-purpose canister respirator for spills. Wear self-contained breathing apparatus and full protective clothing for fires. (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

10.7 Stability and Reactivity

10.7.1 Air and Water Reactions

Water soluble.

10.7.2 Reactive Group

Alcohols and Polyols

Amines, Phosphines, and Pyridines

10.7.3 Reactivity Profile

N-PROPANOLAMINE neutralizes acids to form salts plus water in an exothermic reaction. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Reacts with strong reducing agents, such as hydrides to generate flammable gaseous hydrogen.

10.8 Transport Information

10.8.1 DOT Label

Corrosive

10.9 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1-Propanol, 3-amino-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
3-Amino-1-propanol: Does not have an individual approval but may be used under an appropriate group standard

11 Toxicity

11.1 Toxicological Information

11.1.1 Adverse Effects

Dermatotoxin - Skin burns.

Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

11.1.2 Acute Effects

11.1.3 Human Toxicity Excerpts

MODERATELY TOXIC BY INGESTION; MODERATE IRRITANT TO TISSUE.
Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 46

12 Literature

12.1 Consolidated References

12.2 NLM Curated PubMed Citations

12.3 Springer Nature References

12.4 Thieme References

12.5 Wiley References

12.6 Chemical Co-Occurrences in Literature

12.7 Chemical-Gene Co-Occurrences in Literature

12.8 Chemical-Disease Co-Occurrences in Literature

13 Patents

13.1 Depositor-Supplied Patent Identifiers

13.2 WIPO PATENTSCOPE

13.3 Chemical Co-Occurrences in Patents

13.4 Chemical-Disease Co-Occurrences in Patents

13.5 Chemical-Gene Co-Occurrences in Patents

14 Interactions and Pathways

14.1 Protein Bound 3D Structures

14.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

15 Biological Test Results

15.1 BioAssay Results

16 Classification

16.1 MeSH Tree

16.2 ChEBI Ontology

16.3 ChemIDplus

16.4 CAMEO Chemicals

16.5 UN GHS Classification

16.6 NORMAN Suspect List Exchange Classification

16.7 EPA DSSTox Classification

16.8 EPA TSCA and CDR Classification

16.9 EPA Substance Registry Services Tree

16.10 MolGenie Organic Chemistry Ontology

17 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. CAMEO Chemicals
    LICENSE
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    https://cameochemicals.noaa.gov/help/reference/terms_and_conditions.htm?d_f=false
    CAMEO Chemical Reactivity Classification
    https://cameochemicals.noaa.gov/browse/react
  3. 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/
  4. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  5. 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
  6. EPA Chemical Data Reporting (CDR)
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    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
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  7. EPA Chemicals under the TSCA
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  8. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  9. 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
  10. FDA Global Substance Registration System (GSRS)
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    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
  11. Hazardous Substances Data Bank (HSDB)
  12. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  13. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
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  14. ChEBI
  15. 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
  16. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  17. The Cambridge Structural Database
  18. NITE-CMC
    3-Amino-1-propanol - FY2012 (New/original classication)
    https://www.chem-info.nite.go.jp/chem/english/ghs/12-mhlw-0090e.html
  19. 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
  20. NMRShiftDB
  21. MassBank Europe
  22. IUPAC Digitized pKa Dataset
  23. Japan Chemical Substance Dictionary (Nikkaji)
  24. 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
  25. 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
  26. SpectraBase
  27. Protein Data Bank in Europe (PDBe)
  28. 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
  29. Springer Nature
  30. SpringerMaterials
  31. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  32. Wikidata
  33. Wikipedia
  34. Wiley
  35. PubChem
  36. 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
  37. GHS Classification (UNECE)
  38. 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/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  39. EPA Substance Registry Services
  40. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  41. PATENTSCOPE (WIPO)
CONTENTS