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Cycloheptatriene

PubChem CID
11000
Structure
Cycloheptatriene_small.png
Cycloheptatriene_3D_Structure.png
Molecular Formula
Synonyms
  • Cycloheptatriene
  • Cyclohepta-1,3,5-triene
  • 544-25-2
  • 1,3,5-CYCLOHEPTATRIENE
  • Tropilidene
Molecular Weight
92.14 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18
Description
Cycloheptatriene appears as a colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.
Cyclohepta-1,3,5-triene is a cycloheptatriene with unsaturation at positions 1, 3 and 5. It is an annulene and a cycloheptatriene.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cycloheptatriene.png

1.2 3D Conformer

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohepta-1,3,5-triene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

CHVJITGCYZJHLR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1C=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

544-25-2
3551-27-7

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 UN Number

2.3.5 ChEBI ID

2.3.6 DSSTox Substance ID

2.3.7 Metabolomics Workbench ID

2.3.8 Nikkaji Number

2.3.9 Wikidata

2.3.10 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

tropilidine

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
92.14 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
92.062600255 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
92.062600255 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
102
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2007.06.29)

3.2 Experimental Properties

3.2.1 Physical Description

Cycloheptatriene appears as a colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.
Colorless liquid; [CAMEO] Yellow liquid with an unpleasant odor; [Alfa Aesar MSDS]

3.2.2 Vapor Pressure

23.5 [mmHg]

3.2.3 Kovats Retention Index

Standard non-polar
771 , 785 , 785 , 794 , 807 , 784 , 800 , 776 , 787 , 758 , 784 , 785 , 800 , 800
Semi-standard non-polar
782.6 , 786.6 , 774 , 756 , 763 , 769 , 775 , 784 , 765 , 772 , 772 , 108.9
Standard polar
1089 , 1056 , 1089 , 1089

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Other Classes -> Aliphatics, Unsaturated

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
C99205
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
BRUK HX-60
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 6
View All
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

91 99.99

92 49.44

65 20

39 19.16

63 8.94

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 6
View All
NIST Number
230230
Library
Main library
Total Peaks
45
m/z Top Peak
91
m/z 2nd Highest
92
m/z 3rd Highest
65
Thumbnail
Thumbnail

4.2.2 Other MS

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

91 999

92 494

65 200

39 192

63 89

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
CAPILLARY CELL: NEAT
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Catalog Number
C 572
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
Neat
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
C99205
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3.2 Near IR Spectra

1 of 2
Instrument Name
INSTRUMENT PARAMETERS=INST=BRUKER,RSN=4773,REO=2,CNM=HEI,ZFF=2
Technique
NIR Spectrometer= BRUKER IFS 88
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
INSTRUMENT PARAMETERS=INST=BRUKER,RSN=4773,REO=2,CNM=HEI,ZFF=2
Technique
NIR Spectrometer= BRUKER IFS 88
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

4.3.3 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
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
C99205
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

Sources/Uses
Used to make other chemicals; [CAMEO]

7.1.1 Use Classification

Hazard Classes and Categories -> Flammable - 3rd degree

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Flammable
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements

H225 (97.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]

H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]

H304 (93.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

H311 (97.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P331, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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.

8.1.2 Hazard Classes and Categories

Flam. Liq. 2 (97.8%)

Acute Tox. 3 (97.8%)

Asp. Tox. 1 (93.5%)

Acute Tox. 3 (97.8%)

Skin Irrit. 2 (97.8%)

Eye Irrit. 2 (97.8%)

STOT SE 3 (95.7%)

Flammable - 3rd degree

8.1.3 Health Hazards

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

TOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Methyl chloroacetate (UN2295) is an eye irritant/lachrymator (causes flow of tears). Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

ERG 2024, Guide 131 (Cycloheptatriene)

· TOXIC; may be fatal if inhaled, ingested or absorbed through skin.

· Inhalation or contact with some of these materials will irritate or burn skin and eyes.

· Methyl chloroacetate (UN2295) is an eye irritant/lachrymator (causes flow of tears).

· Fire will produce irritating, corrosive and/or toxic gases.

· Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas.

· Runoff from fire control or dilution water may cause environmental contamination.

8.1.4 Fire Hazards

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.) Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)

ERG 2024, Guide 131 (Cycloheptatriene)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.)

· Vapors may form explosive mixtures with air.

· Vapors may travel to source of ignition and flash back.

· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).

· Vapor explosion and poison hazard indoors, outdoors or in sewers.

· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire.

· Runoff to sewer may create fire or explosion hazard.

· Containers may explode when heated.

· Many liquids will float on water.

8.1.5 Hazards Summary

Causes convulsions, regional or general arteriolar constriction, and hemorrhage in oral lethal-dose studies of rats and mice; [RTECS] May polymerize; May be narcotic at high concentrations; [CAMEO] A skin and strong eye irritant; Highly toxic by ingestion; Toxic by skin absorption; An aspiration hazard by ingestion (may cause lung injury); [Alfa Aesar MSDS] See Cyclohexene.

8.2 First Aid Measures

8.2.1 First Aid

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024)

ERG 2024, Guide 131 (Cycloheptatriene)

General First Aid:

· Call 911 or emergency medical service.

· Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination.

· Move victim to fresh air if it can be done safely.

· Administer oxygen if breathing is difficult.

· If victim is not breathing:

-- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingestedor inhaled the substance.

-- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped with a one-way valve or other device).

-- If no pulse detected or no respiratory medical device available, provide continuouscompressions. Conduct a pulse check every two minutes or monitor for any signs of spontaneous respirations.

· Remove and isolate contaminated clothing and shoes.

· For minor skin contact, avoid spreading material on unaffected skin.

· In case of contact with substance, remove immediately by flushing skin or eyes with running water for at least 20 minutes.

· For severe burns, immediate medical attention is required.

· Effects of exposure (inhalation, ingestion, or skin contact) to substance may be delayed.

· Keep victim calm and warm.

· Keep victim under observation.

· For further assistance, contact your local Poison Control Center.

· Note: Basic Life Support (BLS) and Advanced Life Support (ALS) should be done by trained professionals.

Specific First Aid:

· Wash skin with soap and water.

· In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin.

In Canada, an Emergency Response Assistance Plan (ERAP) may be required for this product. Please consult the shipping paper and/or the "ERAP" section.

8.3 Fire Fighting

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.).

SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam.

LARGE FIRE: Water spray, fog or alcohol-resistant foam. If it can be done safely, move undamaged containers away from the area around the fire. Dike runoff from fire control for later disposal. Avoid aiming straight or solid streams directly onto the product.

FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

8.4 Accidental Release Measures

Public Safety: ERG 2024, Guide 131 (Cycloheptatriene)

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· Keep unauthorized personnel away.

· Stay upwind, uphill and/or upstream.

· Ventilate closed spaces before entering, but only if properly trained and equipped.

Spill or Leak: ERG 2024, Guide 131 (Cycloheptatriene)

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· All equipment used when handling the product must be grounded.

· Do not touch or walk through spilled material.

· Stop leak if you can do it without risk.

· Prevent entry into waterways, sewers, basements or confined areas.

· A vapor-suppressing foam may be used to reduce vapors.

Small Spill

· Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal.

· Use clean, non-sparking tools to collect absorbed material.

Large Spill

· Dike far ahead of liquid spill for later disposal.

· Water spray may reduce vapor, but may not prevent ignition in closed spaces.

8.4.1 Isolation and Evacuation

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

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

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)

Evacuation: ERG 2024, Guide 131 (Cycloheptatriene)

Immediate precautionary measure

· Isolate spill or leak area for at least 50 meters (150 feet) in all directions.

Spill

· For highlighted materials: see Table 1 - Initial Isolation and Protective Action Distances.

· For non-highlighted materials: 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.

8.5 Handling and Storage

8.5.1 Nonfire Spill Response

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors.

SMALL SPILL: Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal. Use clean, non-sparking tools to collect absorbed material.

LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)

8.6 Exposure Control and Personal Protection

Protective Clothing: ERG 2024, Guide 131 (Cycloheptatriene)

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE.

· Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.

8.6.1 Emergency Response Planning Guidelines

Emergency Response: ERG 2024, Guide 131 (Cycloheptatriene)

CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.)

Small Fire

· Dry chemical, CO2, water spray or alcohol-resistant foam.

Large Fire

· Water spray, fog or alcohol-resistant foam.

· If it can be done safely, move undamaged containers away from the area around the fire.

· Dike runoff from fire control for later disposal.

· Avoid aiming straight or solid streams directly onto the product.

Fire Involving Tanks, Rail Tank Cars or Highway Tanks

· Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles.

· Cool containers with flooding quantities of water until well after fire is out.

· Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank.

· ALWAYS stay away from tanks in direct contact with flames.

· For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn.

8.6.2 Personal Protective Equipment (PPE)

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)

8.7 Stability and Reactivity

8.7.1 Air and Water Reactions

Highly flammable. Insoluble in water.

8.7.2 Reactive Group

Hydrocarbons, Aliphatic Unsaturated

Conjugated Dienes

Polymerizable Compounds

8.7.3 Reactivity Alerts

Highly Flammable

Polymerizable

8.7.4 Reactivity Profile

CYCLOHEPTATRIENE may react vigorously with strong oxidizing agents. May react exothermically with reducing agents to release hydrogen gas. In the presence of various catalysts (such as acids) or initiators, may undergo exothermic addition polymerization reactions.

8.8 Transport Information

8.8.1 DOT Label

Flammable Liquid Poison

8.9 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1,3,5-Cycloheptatriene
New Zealand EPA Inventory of Chemical Status
1,3,5-Cycloheptatriene: Does not have an individual approval but may be used under an appropriate group standard

9 Toxicity

9.1 Toxicological Information

9.1.1 Adverse Effects

Neurotoxin - Other CNS neurotoxin

9.1.2 Acute Effects

10 Literature

10.1 Consolidated References

10.2 Springer Nature References

10.3 Thieme References

10.4 Wiley References

10.5 Nature Journal References

10.6 Chemical Co-Occurrences in Literature

10.7 Chemical-Gene Co-Occurrences in Literature

10.8 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 MeSH Tree

12.2 ChEBI Ontology

12.3 ChemIDplus

12.4 CAMEO Chemicals

12.5 UN GHS Classification

12.6 NORMAN Suspect List Exchange Classification

12.7 EPA DSSTox Classification

12.8 EPA Substance Registry Services Tree

12.9 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
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  13. 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/
  14. Japan Chemical Substance Dictionary (Nikkaji)
  15. MassBank Europe
  16. 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
  17. 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
  18. SpectraBase
  19. Metabolomics Workbench
  20. Nature Chemistry
  21. NMRShiftDB
  22. Springer Nature
  23. SpringerMaterials
  24. 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/
  25. Wikidata
  26. Wikipedia
  27. Wiley
  28. PubChem
  29. 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
  30. GHS Classification (UNECE)
  31. 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/
  32. EPA Substance Registry Services
  33. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  34. PATENTSCOPE (WIPO)
CONTENTS