2-BROMO-2-NITROBUTYL PHENYLCARBAMATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20945181

Structure

InChI Key FOFZHBKHCDFOPR-UHFFFAOYSA-N
Smiles O=C(OCC(Br)([N+](=O)[O-])CC)NC=1C=CC=CC1
InChI
InChI=1/C11H13BrN2O4/c1-2-11(12,14(16)17)8-18-10(15)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14BrN2O4
Molecular Weight 316.01
AlogP 3.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 84.96
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 22527-72-6
NORMAN SUSDAT
PubChem 90799
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