Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072634

Structure

InChI Key WAHFECZOUDJXJY-UHFFFAOYSA-N
Smiles COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOCC=C)CCOCC=C
InChI
InChI=1S/C25H29BrN6O8/c1-5-9-39-11-7-30(8-12-40-10-6-2)22-15-20(27-17(3)33)21(16-24(22)38-4)28-29-25-19(26)13-18(31(34)35)14-23(25)32(36)37/h5-6,13-16H,1-2,7-12H2,3-4H3,(H,27,33)/b29-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29Br1N6O8
Molecular Weight 620.12
AlogP 6.51
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 174.52
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 72894-20-3
NORMAN SUSDAT
PubChem 175233
ChemSpider 152737.0