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

Feedback

PCB180

	Properties	Image
MNX_ID	MNXM1127771
reference	chebi:165220
formula	C₁₂H₃Cl₇
global charge	0
mol weight	395.327
InChIKey	WBHQEUPUMONIKF-UHFFFAOYSA-N
InChI	InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
SMILES	ClC1=CC(Cl)=C(C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2)C=C1Cl

MNX internals

InChI (mnx)	InChI=1/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
SMILES (mnx)	[CH:1]1=[C:4]([C:5]2=[CH:2][C:9]([Cl:16])=[C:11]([Cl:18])[C:12]([Cl:19])=[C:10]2[Cl:17])[C:6]([Cl:13])=[CH:3][C:8]([Cl:15])=[C:7]1[Cl:14]

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:165220 chebi:165220 WBHQEUPUMONIKF-UHFFFAOYSA-N	PCB180 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
hmdb:HMDB0246192 WBHQEUPUMONIKF-UHFFFAOYSA-N	2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene 22'344'55'Heptachlorobiphenyl PCB 180