Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70987410

Structure

InChI Key KYCZCJACRVPWFK-UHFFFAOYSA-N
Smiles O=C(OC=1C(Br)=CC(Br)=CC1Br)OC=2C(Br)=CC(Br)=CC2Br
InChI
InChI=1/C13H4Br6O3/c14-5-1-7(16)11(8(17)2-5)21-13(20)22-12-9(18)3-6(15)4-10(12)19/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H4Br6O3
Molecular Weight 681.53
AlogP 7.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 67990-32-3
NORMAN SUSDAT
PubChem 106326