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

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clopirac

	Properties	Image
MNX_ID	MNXM47299
reference	chebi:135087
formula	C₁₄H₁₄ClNO₂
global charge	0
mol weight	263.724
InChIKey	SJCRQMUYEQHNTC-UHFFFAOYSA-N
InChI	InChI=1S/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)
SMILES	CC1=CC(CC(=O)O)=C(C)N1C1=CC=C(Cl)C=C1

MNX internals

InChI (mnx)	InChI=1/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)
SMILES (mnx)	[CH3:1][C:9]1=[CH:7][C:11]([CH2:8][C:14](=[O:17])[OH:18])=[C:10]([CH3:2])[N:16]1[C:13]1=[CH:6][CH:4]=[C:12]([Cl:15])[CH:3]=[CH:5]1

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:135087 chebi:135087 SJCRQMUYEQHNTC-UHFFFAOYSA-N	clopirac CP-172-AP clopiran
kegg.drug:D03560 keggD:D03560 SJCRQMUYEQHNTC-UHFFFAOYSA-N	Clopirac (USAN/INN)
keggD:M_D03560	secondary/obsolete/fantasy identifier