KEGG   DRUG: Allyl isothiocyanate
Entry
D02818                      Drug                                   
Name
Allyl isothiocyanate (USP)
Formula
C4H5NS
Exact mass
99.0143
Mol weight
99.16
Structure
Simcomp
Remark
Same as: C19317
Efficacy
Repellent
Target
transient receptor potential channel A1 [KO:K04984]
  Pathway
ko04750  Inflammatory mediator regulation of TRP channels
Other DBs
CAS: 57-06-7
PubChem: 17396976
PDB-CCD: UL9[PDBj]
LigandBox: D02818
NIKKAJI: J1.165G
LinkDB
KCF data

ATOM        6
            1   C2b C    17.6875  -15.0499
            2   C1b C    18.8998  -15.7499
            3   N2b N    20.1122  -15.0499
            4   C2a C    16.4750  -15.7499
            5   C0  C    21.3247  -15.7499
            6   S0  S    22.5372  -16.4499
BOND        5
            1     1   2 1
            2     2   3 1
            3     4   1 2
            4     3   5 2
            5     5   6 2

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