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

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N-(3,4-dichlorophenyl)malonamate

	Properties	Image
MNX_ID	MNXM4693
reference	chebi:17318
formula	C₉H₆Cl₂NO₃
global charge	-1
mol weight	247.057
InChIKey	JEFJREKVJYACNK-UHFFFAOYSA-M
InChI	InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1
SMILES	O=C([O-])CC(=O)NC1=CC(Cl)=C(Cl)C=C1

MNX internals

InChI (mnx)	InChI=1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
SMILES (mnx)	[CH:1]1=[CH:2][C:6]([Cl:10])=[C:7]([Cl:11])[CH:3]=[C:5]1[N:12]=[C:8]([CH2:4][C:9](=[O:14])[OH:15])[OH:13]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17318 chebi:17318 JEFJREKVJYACNK-UHFFFAOYSA-M	N-(3,4-dichlorophenyl)malonamate 3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate N-(3,4-Dichlorophenyl)-malonamate
kegg.compound:C04205 keggC:C04205 vmhM:34dchlphem vmhmetabolite:34dchlphem JEFJREKVJYACNK-UHFFFAOYSA-M JEFJREKVJYACNK-UHFFFAOYSA-N	N-(3,4-Dichlorophenyl)-malonamate
seed.compound:cpd02583 seedM:cpd02583 JEFJREKVJYACNK-UHFFFAOYSA-M	N-(3,4-Dichlorophenyl)-malonamate 3-(3,4-dichlorophenyl)amino-3-oxo-propanoic acid N-(3,4-dichlorophenyl)-malonamate
metacyc.compound:N-34-DICHLOROPHENYLMALONATE metacycM:N-34-DICHLOROPHENYLMALONATE JEFJREKVJYACNK-UHFFFAOYSA-M	N-(3,4-dichlorophenyl)-malonamate 3-(3,4-dichlorophenyl)amino-3-oxo-propanoic acid
CHEBI:49101 chebi:49101 JEFJREKVJYACNK-UHFFFAOYSA-N	N-(3,4-dichlorophenyl)malonamic acid 3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid
chebi:12429 chebi:7086 keggC:M_C04205 seedM:M_cpd02583 vmhM:M_34dchlphem	secondary/obsolete/fantasy identifier