3-PHENYLPROPYL ISOTHIOCYANATE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H11NS
Molecular Weight	177.266
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 3-PHENYLPROPYL ISOTHIOCYANATE

Structure Search

SMILES

S=C=NCCCC1=CC=CC=C1

InChI

InChIKey=GRUOGLPIAPZLHJ-UHFFFAOYSA-N

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

HIDE SMILES / InChI

Approval Year

PubMed

PubMed

Title	Date	PubMed
Investigation of the enhancement of N-nitrosomethylbenzylamine-induced esophageal tumorigenesis by 6-phenylhexyl isothiocyanate.	2001 Jan 10	11121858
Effects of eleven isothiocyanates on P450 2A6- and 2A13-catalyzed coumarin 7-hydroxylation.	2007 Sep	17672516

Patents

Patents

Name

Type

Language

3-PHENYLPROPYL ISOTHIOCYANATE

Systematic Name

English

PHENYLPROPYL ISOTHIOCYANATE, 3-

Systematic Name

English

BENZENE, (3-ISOTHIOCYANATOPROPYL)-

Systematic Name

English

ISOTHIOCYANIC ACID, 3-PHENYLPROPYL ESTER

Systematic Name

English

PHENYLPROPYL MUSTARD OIL

Common Name

English

Code System Code Type Description

PUBCHEM

75815

Created by admin on Fri Dec 15 19:15:21 GMT 2023 , Edited by admin on Fri Dec 15 19:15:21 GMT 2023

PRIMARY

ECHA (EC/EINECS)

220-094-9

Created by admin on Fri Dec 15 19:15:21 GMT 2023 , Edited by admin on Fri Dec 15 19:15:21 GMT 2023

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CAS

2627-27-2

Created by admin on Fri Dec 15 19:15:21 GMT 2023 , Edited by admin on Fri Dec 15 19:15:21 GMT 2023

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FDA UNII

1S20IA5GGO

Created by admin on Fri Dec 15 19:15:21 GMT 2023 , Edited by admin on Fri Dec 15 19:15:21 GMT 2023

PRIMARY

EPA CompTox

DTXSID1040241

Created by admin on Fri Dec 15 19:15:21 GMT 2023 , Edited by admin on Fri Dec 15 19:15:21 GMT 2023

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SUBSTANCE RECORD


					1S20IA5GGO

3-PHENYLPROPYL ISOTHIOCYANATE