Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6900TGF09C
EPA CompTox DTXSID1021532

Structure

InChI Key QQUDLQFPDURWTO-UHFFFAOYSA-N
Smiles OC1OC(=O)C(=C1C(Br)Br)Cl
InChI
InChI=1S/C5H3Br2ClO3/c6-3(7)1-2(8)5(10)11-4(1)9/h3-4,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Br2Cl1O3
Molecular Weight 303.81
AlogP 1.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 132059-52-0
NORMAN SUSDAT
FDA SRS 6900TGF09C