Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00954998

Structure

InChI Key GLMRCTIBJCEHLX-UHFFFAOYSA-N
Smiles O=C(OC=1C(Br)=C(Br)C(Br)=C(Br)C1Br)OC=2C(Br)=C(Br)C(Br)=C(Br)C2Br
InChI
InChI=1/C13Br10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23

Physicochemical Descriptors

Property Name Value
Molecular Formula C13Br10O3
Molecular Weight 993.17
AlogP 10.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 33374-34-4
NORMAN SUSDAT
PubChem 118469