PHENOL, 2-METHOXY-4-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 41ITO2N6UT
EPA CompTox DTXSID4062935

Structure

InChI Key IZLVFLOBTPURLP-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)[N+]([O-])=O
InChI
InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O4
Molecular Weight 169.04
AlogP 1.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 72.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3251-56-7
NORMAN SUSDAT
FDA SRS 41ITO2N6UT
PubChem 76738
ChemSpider 69196.0
CONTENTS