1-(2-METHOXYETHYL)-4-NITROBENZENE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10989731

Structure

InChI Key VZUJQBDFJZRCBQ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(C=C1)CCOC
InChI
InChI=1/C9H11NO3/c1-13-7-6-8-2-4-9(5-3-8)10(11)12/h2-5H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12NO3
Molecular Weight 181.07
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 52.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 69628-98-4
NORMAN SUSDAT
PubChem 3017948
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