PHOSPHONOTHIOIC ACID, METHYL-, O-(4-NITROPHENYL) O-PHENYL ESTER

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 41J7Z8C9K7

Structure

InChI Key VCLYJTVFGQHHHD-UHFFFAOYSA-N
Smiles C[P](=S)(Oc1ccccc1)Oc2ccc(cc2)[N+]([O-])=O
InChI
InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N1O4P1S1
Molecular Weight 309.02
AlogP 3.99
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 61.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 2665-30-7
NORMAN SUSDAT
FDA SRS 41J7Z8C9K7
CONTENTS