Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 93X7SL47CG
EPA CompTox DTXSID00240868

Structure

InChI Key ACQRIFFFFMCDGX-UHFFFAOYSA-N
Smiles BrC(Br)C(=O)OCCOC(=O)C(Br)Br
InChI
InChI=1S/C6H6Br4O4/c7-3(8)5(11)13-1-2-14-6(12)4(9)10/h3-4H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Br4O4
Molecular Weight 457.7
AlogP 2.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94159-38-3
NORMAN SUSDAT
FDA SRS 93X7SL47CG
PubChem 44152108
ChemSpider 21166991.0