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

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diclofenac

	Properties	Image
MNX_ID	MNXM155315
reference	chebi:47381
formula	C₁₄H₁₁Cl₂NO₂
global charge	0
mol weight	296.153
InChIKey	DCOPUUMXTXDBNB-UHFFFAOYSA-N
InChI	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
SMILES	O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

MNX internals

InChI (mnx)	InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
SMILES (mnx)	[CH:1]1=[CH:2][CH:7]=[C:12]([NH:17][C:14]2=[C:10]([Cl:15])[CH:5]=[CH:3][CH:6]=[C:11]2[Cl:16])[C:9]([CH2:8][C:13](=[O:18])[OH:19])=[CH:4]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:47381 chebi:47381 DCOPUUMXTXDBNB-UHFFFAOYSA-N	diclofenac 2-((2,6-dichlorophenyl)amino)benzeneacetic acid 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid Diclofenac [2-(2,6-dichloroanilino)phenyl]acetic acid diclofenac acid diclofenaco diclofenacum diclofenamic acid {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
sabiork.compound:5732 sabiorkM:5732 kegg.compound:C01690 keggC:C01690 vmhM:dcf vmhmetabolite:dcf DCOPUUMXTXDBNB-UHFFFAOYSA-M DCOPUUMXTXDBNB-UHFFFAOYSA-N	Diclofenac
kegg.drug:D07816 keggD:D07816 DCOPUUMXTXDBNB-UHFFFAOYSA-N	Diclofenac (USAN/INN) Solaraze (TN) Zorvolex (TN)
hmdb:HMDB0014724 DCOPUUMXTXDBNB-UHFFFAOYSA-N	Diclofenac 2-((2,6-Dichlorophenyl)amino)benzeneacetate 2-((2,6-Dichlorophenyl)amino)benzeneacetic acid 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid Dichlofenal Diclofenac acid Diclofenac potassium Diclofenac sodium Diclofenac, sodium Diclofenaco Diclofenacum Diclofenamate Diclofenamic acid Diclonate p Diclophenac Dicrofenac Feloran ISV-205 Novapirina Orthofen Orthophen Ortofen SR 38 SR-38 Sodium diclofenac Solaraze Voltaren Voltarol Zorvolex [2-(2,6-Dichloroanilino)phenyl]acetate [2-(2,6-Dichloroanilino)phenyl]acetic acid diclofenac
seed.compound:cpd01166 seedM:cpd01166 DCOPUUMXTXDBNB-UHFFFAOYSA-M	Diclofenac 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid diclofenac
envipath:...47479a6b09b9 envipathM:...47479a6b09b9 DCOPUUMXTXDBNB-UHFFFAOYSA-N	compound 0038453
CHEBI:48311 chebi:48311 DCOPUUMXTXDBNB-UHFFFAOYSA-M	diclofenac(1-) {2-[(2,6-dichlorophenyl)amino]phenyl}acetate
metacyc.compound:CPD-20606 metacycM:CPD-20606 DCOPUUMXTXDBNB-UHFFFAOYSA-M	diclofenac 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid
hmdb:HMDB14724 chebi:4507 chebi:47380 keggC:M_C01690 keggD:M_D07816 seedM:M_cpd01166 vmhM:M_dcf	secondary/obsolete/fantasy identifier