BENZYL ISOTHIOCYANATE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C8H7NS
Molecular Weight	149.213
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of BENZYL ISOTHIOCYANATE

Structure Search

SMILES

S=C=NCC1=CC=CC=C1

InChI

InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

HIDE SMILES / InChI

Molecular Formula	C8H7NS
Molecular Weight	149.213
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:32:56 UTC 2023` Edited by `admin` on `Fri Dec 15 18:32:56 UTC 2023`
Record UNII	871J6YOR8Q
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BENZYL ISOTHIOCYANATE

Systematic Name

English

ISOTHIOCYANATOMETHYL)BENZENE

Common Name

English

TROMACAPS

Common Name

English

Benzylisothiocyanate [WHO-DD]

Common Name

English

BENZYLISOTHIOCYANATE

Systematic Name

English

BENZYL ISOTHIOCYANATE [MART.]

Common Name

English

TROMALYT

Common Name

English

1-(ISOTHIOCYANATOMETHYL)BENZENE

Systematic Name

English

BENZYL ISOTHIOCYANATE [FHFI]

Common Name

English

NSC-118976

Code

English

FEMA NO. 4428

Code

English

BENZENE, (ISOTHIOCYANATOMETHYL)-

Systematic Name

English

UROGRAN

Common Name

English

ISOTHIOCYANIC ACID, BENZYL ESTER

Common Name

English

BENZYL MUSTARD OIL

Common Name

English

PHENYLMETHYL ISOTHIOCYANATE

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C45711

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

JECFA EVALUATION

BENZYL ISOTHIOCYANATE

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

Code System Code Type Description

NCI_THESAURUS

C68537

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

PRIMARY

PUBCHEM

2346

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

PRIMARY

CAS

622-78-6

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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FDA UNII

871J6YOR8Q

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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EPA CompTox

DTXSID0020155

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

PRIMARY

SMS_ID

100000077181

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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MESH

C031403

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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CHEBI

17484

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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JECFA MONOGRAPH

1553

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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NSC

118976

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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WIKIPEDIA

Benzyl isothiocyanate

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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EVMPD

SUB13031MIG

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

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ECHA (EC/EINECS)

210-753-9

Created by admin on Fri Dec 15 18:32:56 UTC 2023 , Edited by admin on Fri Dec 15 18:32:56 UTC 2023

PRIMARY

Related Record Type Details


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PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Benzylisothiocyanate was semiquantified by GC/MS using external standard calibration, and it resulted to be 32.2 ng/g of dry tuber (mean n = 3; SD = 0.09).