1-SEC-BUTYL-2-NITROBENZENE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EFR9X2GAQ8
EPA CompTox DTXSID50941055

Structure

InChI Key GMQQDASXGTUDPJ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1C(C)CC
InChI
InChI=1/C10H13NO2/c1-3-8(2)9-6-4-5-7-10(9)11(12)13/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14NO2
Molecular Weight 179.09
AlogP 3.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 43.14
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 19370-34-4
NORMAN SUSDAT
FDA SRS EFR9X2GAQ8
PubChem 86858
CONTENTS