An official website of the United States government

Nicotine benzoate

PubChem CID
117701601
Structure
Nicotine benzoate_small.png
Molecular Formula
Synonyms
  • nicotine benzoate
  • 88660-53-1
  • Nicotine Benzoate; Benzoic acid, compd. with (S)-3-(1-methyl-2-pyrrolidinyl)pyridine (1:1); Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-, monobenzoate (9CI)
  • SCHEMBL16242721
  • DTXSID001337072
Molecular Weight
284.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-02-23
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nicotine benzoate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H14N2.C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;1-5H,(H,8,9)/t10-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VAUQRLHPXWYZRZ-PPHPATTJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C17H20N2O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

88660-53-1

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
284.152477885 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
284.152477885 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
53.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
250
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Corrosive
Acute Toxic
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements

H300+H310+H330 (21.4%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

H300 (85.7%): Fatal if swallowed [Danger Acute toxicity, oral]

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

H310 (78.6%): Fatal in contact with skin [Danger Acute toxicity, dermal]

H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]

H318 (14.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H330 (78.6%): Fatal if inhaled [Danger Acute toxicity, inhalation]

H411 (78.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

H412 (21.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P391, P403+P233, 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 14 reports by companies from 9 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.

6.1.2 Hazard Classes and Categories

Acute Tox. 2 (85.7%)

Acute Tox. 3 (14.3%)

Acute Tox. 1 (78.6%)

Skin Irrit. 2 (14.3%)

Eye Dam. 1 (14.3%)

Acute Tox. 2 (78.6%)

Aquatic Chronic 2 (78.6%)

Aquatic Chronic 3 (21.4%)

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

7.3 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 UN GHS Classification

9.2 EPA DSSTox Classification

10 Information Sources

  1. EPA DSSTox
    3-[(2S)-1-Methyl-2-pyrrolidinyl]pyridine benzoate (1:1)
    https://comptox.epa.gov/dashboard/DTXSID001337072
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. 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
    benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
    https://chem.echa.europa.eu/100.264.001
    benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (EC: 828-490-9)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/272474
  3. PubChem
  4. GHS Classification (UNECE)
CONTENTS