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Details

Stereochemistry ACHIRAL
Molecular Formula C4H5NS
Molecular Weight 99.154
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ALLYL ISOTHIOCYANATE

SMILES

C=CCN=C=S

InChI

InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

HIDE SMILES / InChI
Molecular Formula C4H5NS
Molecular Weight 99.154
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:00:50 UTC 2023
Edited
by admin
on Fri Dec 15 15:00:50 UTC 2023
Record UNII
BN34FX42G3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALLYL ISOTHIOCYANATE
FCC   FHFI   HSDB   MART.   MI   USAN   USP  
USAN  
Official Name English
FEMA NO. 2034
Code English
ALLYL ISOTHIOCYANATE [MART.]
Common Name English
ALLYL ISOTHIOCYANATE [IARC]
Common Name English
NSC-5572
Code English
ALLYL ISOTHIOCYANATE [USAN]
Common Name English
ALLYL ISOTHIOCYANATE [USP MONOGRAPH]
Common Name English
1-PROPENE, 3-ISOTHIOCYANATO-
Systematic Name English
ALLYL ISOTHIOCYANATE [FHFI]
Common Name English
ALLYL ISOTHIOCYANATE [FCC]
Common Name English
ALLYL ISOTHIOCYANATE, STABILIZED
Common Name English
ALLYL ISOTHIOCYANATE [HSDB]
Common Name English
Isothiocyanic acid allyl ester
Systematic Name English
Allyl isothiocyanate [WHO-DD]
Common Name English
ALLYL ISOTHIOCYANATE [MI]
Common Name English
ARTIFICIAL MUSTARD OIL
Common Name English
Classification Tree Code System Code
JECFA EVALUATION ALLYL ISOTHIOCYANATE
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
CFR 21 CFR 172.515
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
IARC Allyl isothiocyanate
EPA PESTICIDE CODE 4901
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
NCI_THESAURUS C45711
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
Code System Code Type Description
WIKIPEDIA
ALLYL ISOTHIOCYANATE
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
NSC
5572
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
HSDB
617
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
FDA UNII
BN34FX42G3
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
CHEBI
73224
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
MESH
C004471
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
ChEMBL
CHEMBL233248
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
PUBCHEM
5971
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
MERCK INDEX
m1556
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY Merck Index
SMS_ID
300000001589
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
GRAS Notification (GRN No.)
180
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
EPA CompTox
DTXSID3020047
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
JECFA MONOGRAPH
1551
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
ECHA (EC/EINECS)
200-309-2
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
NCI_THESAURUS
C68556
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
ALANWOOD
allyl isothiocyanate
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
CAS
57-06-7
Created by admin on Fri Dec 15 15:00:50 UTC 2023 , Edited by admin on Fri Dec 15 15:00:50 UTC 2023
PRIMARY
Related Record Type Details
TRANSIENT RECEPTOR POTENTIAL CATION CHANNEL SUBFAMILY A MEMBER 1
TARGET -> AGONIST
Related Record Type Details
Structure of ALLYL ISOTHIOCYANATE
ACTIVE MOIETY
NIH
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