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

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bis(4-chlorophenyl)acetic acid

	Properties	Image
MNX_ID	MNXM5077
reference	chebi:28139
formula	C₁₄H₁₀Cl₂O₂
global charge	0
mol weight	281.138
InChIKey	YIOCIFXUGBYCJR-UHFFFAOYSA-N
InChI	InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
SMILES	O=C(O)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

MNX internals

InChI (mnx)	InChI=1/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
SMILES (mnx)	[CH:1]1=[CH:5][C:11]([Cl:15])=[CH:6][CH:2]=[C:9]1[CH:13]([C:10]1=[CH:4][CH:8]=[C:12]([Cl:16])[CH:7]=[CH:3]1)[C:14](=[O:17])[OH:18]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28139 chebi:28139 YIOCIFXUGBYCJR-UHFFFAOYSA-N	bis(4-chlorophenyl)acetic acid 2,2-Bis(4-chlorophenyl)acetic acid 2,2-Bis(p-chlorophenyl)acetic acid Bis(p-chlorophenyl)acetic acid Bis(p-chlorphenyl)essigsaeure DDA Di(p-chlorophenyl)acetic acid Dichlorodiphenylacetic acid p,p'-DDA p,p'-Dichlorodiphenylacetic acid
kegg.compound:C06640 keggC:C06640 YIOCIFXUGBYCJR-UHFFFAOYSA-N	Bis(4'-chlorophenyl)acetate DDA
vmhM:bis4cpac vmhmetabolite:bis4cpac YIOCIFXUGBYCJR-UHFFFAOYSA-N	Bis(4-chlorophenyl)acetate
hmdb:HMDB0249252 YIOCIFXUGBYCJR-UHFFFAOYSA-N	Bis(4-chlorophenyl)acetic acid 2,2-Bis(4-chlorophenyl)acetate 2,2-Bis(4-chlorophenyl)acetic acid 2,2-Bis(p-chlorophenyl)acetate 2,2-Bis(p-chlorophenyl)acetic acid 2,2-bis(4-chlorophenyl)acetic acid Bis(4-chlorophenyl)acetate Bis(p-chlorophenyl)acetate Bis(p-chlorophenyl)acetic acid Bis(p-chlorophenyl)acetic acid, 14C-labeled Bis(p-chlorophenyl)acetic acid, potassium salt Bis(p-chlorophenyl)acetic acid, sodium salt Bis(p-chlorphenyl)essigsaeure DDA Di(p-chlorophenyl)acetate Di(p-chlorophenyl)acetic acid Dichlorodiphenylacetate Dichlorodiphenylacetic acid bis(4-chlorophenyl)acetic acid p,P'-dda p,P'-dichlorodiphenylacetate p,P'-dichlorodiphenylacetic acid
seed.compound:cpd04044 seedM:cpd04044 YIOCIFXUGBYCJR-UHFFFAOYSA-M	DDA Bis(4'-chlorophenyl)acetate
envipath:...804779c4b71e envipathM:...804779c4b71e YIOCIFXUGBYCJR-UHFFFAOYSA-M	bis(4`-Chlorophenyl)acetate (DDA)
chebi:22891 chebi:3118 keggC:M_C06640 seedM:M_cpd04044 vmhM:M_bis4cpac	secondary/obsolete/fantasy identifier