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

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captan

	Properties	Image
MNX_ID	MNXM45465
reference	chebi:34608
formula	C₉H₈Cl₃NO₂S
global charge	0
mol weight	300.594
InChIKey	LDVVMCZRFWMZSG-UHFFFAOYSA-N
InChI	InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
SMILES	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl

MNX internals

InChI (mnx)	InChI=1/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5?,6?
SMILES (mnx)	[CH:1]1=[CH:2][CH2:4][CH:6]2[CH:5]([CH2:3]1)[C:7](=[O:14])[N:13]([S:16][C:9]([Cl:10])([Cl:11])[Cl:12])[C:8]2=[O:15]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:34608 chebi:34608 LDVVMCZRFWMZSG-UHFFFAOYSA-N	captan 1,2,3,6-tetrahydro-N-(trichloromethylthio)phthalimide 2-[(trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-Tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-tetrahydro-N-(trichloromethanesulphenyl)phthalimide Amercide Bangton Captab Captadin Captaf Captanex Captex ENT 26,538 Hexacap Kaptan Malipur Merpan N-(trichloromethylmercapto)-Delta(4)-tetrahydrophthalimide N-[(trichloromethyl)thio]tetrahydrophthalimide N-trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide N-trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide N-trichloromethylthiocyclohex-4-ene-1,2-dicarboximide Neracid Orthocide Osocide SR 406 SR406 Vanicide Venturin Vondcaptan Zenecal captane
envipath:...b38e8d2561c6 envipathM:...b38e8d2561c6 envipath:...6b0cddd92785 envipathM:...6b0cddd92785 seed.compound:cpd10137 seedM:cpd10137 kegg.compound:C14438 keggC:C14438 LDVVMCZRFWMZSG-UHFFFAOYSA-N	Captan
envipath:...ca30ddbef161 envipathM:...ca30ddbef161 envipath:...548de5d209bb envipathM:...548de5d209bb LDVVMCZRFWMZSG-UHFFFAOYSA-N	Spike compound 0000202
envipath:...69c08d005205 envipathM:...69c08d005205 envipath:...bdd9b3a203da envipathM:...bdd9b3a203da LDVVMCZRFWMZSG-UHFFFAOYSA-N	Spike compound 0000250
hmdb:HMDB0249599 LDVVMCZRFWMZSG-UHFFFAOYSA-N	Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 1,2,3,6-Tetrahydro-N-(trichloromethylthio)phthalimide 2-[(trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione 3a,4,7,7a-Tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-Tetrahydro-N-(trichloromethanesulfenyl)phthalimide 3a,4,7,7a-Tetrahydro-N-(trichloromethanesulphenyl)phthalimide Amercide Bangton Captab Captadin Captaf Captane Captanex Captex Hexacap Kaptan Malipur Merpan N Trichloromethylthio 4 cyclohexane 1,2 dicarboximide N-(Trichloromethylmercapto)-Delta(4)-tetrahydrophthalimide N-(Trichloromethylmercapto)-delta(4)-tetrahydrophthalimide N-Trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide N-Trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide N-Trichloromethylthio-4-cyclohexane-1,2-dicarboximide N-Trichloromethylthiocyclohex-4-ene-1,2-dicarboximide N-[(Trichloromethyl)thio]tetrahydrophthalimide Neracid Orthocide Osocide SR 406 SR406 Vancide 89 Vanicide Venturin Vondcaptan Zenecal captan ent 26,538
keggC:M_C14438 seedM:M_cpd10137	secondary/obsolete/fantasy identifier