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

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chlorotoluron

	Properties	Image
MNX_ID	MNXM46494
reference	chebi:81981
formula	C₁₀H₁₃ClN₂O
global charge	0
mol weight	212.68
InChIKey	JXCGFZXSOMJFOA-UHFFFAOYSA-N
InChI	InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
SMILES	CC1=C(Cl)C=C(NC(=O)N(C)C)C=C1

MNX internals

InChI (mnx)	InChI=1/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
SMILES (mnx)	[CH3:1][C:7]1=[C:9]([Cl:11])[CH:6]=[C:8]([N:12]=[C:10]([N:13]([CH3:2])[CH3:3])[OH:14])[CH:5]=[CH:4]1

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
CHEBI:81981 chebi:81981 JXCGFZXSOMJFOA-UHFFFAOYSA-N	chlorotoluron 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea 3-(3-chloro-p-tolyl)-1,1-dimethylurea N'-(3-chloro-4-methylphenyl)-N,N-dimethylurea chlortoluron
seed.compound:cpd20078 seedM:cpd20078 kegg.compound:C18817 keggC:C18817 JXCGFZXSOMJFOA-UHFFFAOYSA-N	Chlorotoluron
metacyc.compound:CPD-23256 metacycM:CPD-23256 JXCGFZXSOMJFOA-UHFFFAOYSA-N	chlorotoluron 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea N'-(3-chloro-4-methylphenyl)-N,N-dimethylurea
chebi:83570 keggC:M_C18817 seedM:M_cpd20078	secondary/obsolete/fantasy identifier