MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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allyl isothiocyanate

	Properties	Image
MNX_ID	MNXM40861
reference	chebi:73224
formula	C₄H₅NS
global charge	0
mol weight	99.158
InChIKey	ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
SMILES	C=CCN=C=S

MNX internals

InChI (mnx)	InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
SMILES (mnx)	[CH2:1]=[CH:2][CH2:3][N:5]=[C:4]=[S:6]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3296410 reactomeM:R-ALL-3296410 CHEBI:73224 chebi:73224 ZOJBYZNEUISWFT-UHFFFAOYSA-N	allyl isothiocyanate 2-propenyl isothiocyanate 3-Isothiocyanato-1-propene 3-isothiocyanato-1-propene 3-isothiocyanatoprop-1-ene AIT AITC Allylsenfoel Mustard oil Senf oel allyl isosulfocyanate allyl mustard oil isothiocyanate d'allyle isothiocyanic acid allyl ester oil of mustard oleum sinapis volatile mustard oil volatile oil of mustard
sabiork.compound:28172 sabiorkM:28172 ZOJBYZNEUISWFT-UHFFFAOYSA-N	Allyl isothiocyanate
kegg.drug:D02818 keggD:D02818 ZOJBYZNEUISWFT-UHFFFAOYSA-N	Allyl isothiocyanate (USP)
hmdb:HMDB0005843 ZOJBYZNEUISWFT-UHFFFAOYSA-N	Allyl isothiocyanate 2-Propenyl isothiocyanate 2-Propenyl isothiocyanic acid 3-Isothiocyanato-1-propene 3-Isothiocyanatoprop-1-ene 3-iso-Thiocyanatoprop-1-ene 3-isothiocyanatoprop-1-ene AIT AITC Allyl isosulfocyanate Allyl isosulfocyanic acid Allyl isosulphocyanate Allyl isosulphocyanic acid Allyl isothiocyanate (natural) Allyl isothiocyanate non-perfume grade Allyl isothiocyanic acid Allyl mustard oil Allyl sevenolum Allylsenevol Allylsenfoel Allylsevenolum Allyspol Artificial mustard oil Carbospol Caswell no. 027 FEMA no. 2034 Isothiocyanate allyl ester Isothiocyanate d'allyle Isothiocyanic acid allyl ester Isothiocyanic acid d'allyle Isothiocyansaeureallylester Mustard oil Oil OF mustard Oleum sinapis Oleum sinapis volatile Redskin Senf oel Senfoel Synthetic mustard oil Volatile mustard oil Volatile oil OF mustard allyl isothiocyanate
kegg.compound:C19317 keggC:C19317 ZOJBYZNEUISWFT-UHFFFAOYSA-N	Allyl isothiocyanate Mustard oil
seed.compound:cpd20575 seedM:cpd20575 ZOJBYZNEUISWFT-UHFFFAOYSA-N	Allyl isothiocyanate Mustard oil allyl isothiocyanate
metacyc.compound:CPD-19501 metacycM:CPD-19501 ZOJBYZNEUISWFT-UHFFFAOYSA-N	allyl isothiocyanate
hmdb:HMDB05843 keggC:M_C19317 keggD:M_D02818 seedM:M_cpd20575	secondary/obsolete/fantasy identifier