Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H2TZ7MQW5V
EPA CompTox DTXSID5058985

Structure

InChI Key BFTZBYNTVYQUNQ-UHFFFAOYSA-N
Smiles CCCCOc1cc(c(OCCCC)cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H20ClNO4/c1-3-5-7-19-13-10-12(16(17)18)14(9-11(13)15)20-8-6-4-2/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20Cl1N1O4
Molecular Weight 301.11
AlogP 4.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 61.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 89-30-5
NORMAN SUSDAT
FDA SRS H2TZ7MQW5V
PubChem 66635
ChemSpider 60002.0