EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5WCV1BQ6M2
EPA CompTox	DTXSID20201532

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5WCV1BQ6M2

EPA CompTox

DTXSID20201532


InChI Key	OAOBMEMWHJWPNA-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)P(=O)(O)O
InChI	InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

InChI Key

OAOBMEMWHJWPNA-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)P(=O)(O)O

InChI

InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

Property Name	Value
Molecular Formula	C6H8N1O3P1
Molecular Weight	173.02
AlogP	0.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	83.55
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H8N1O3P1

Molecular Weight

173.02

AlogP

0.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

83.55

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5337-17-7
NORMAN SUSDAT
FDA SRS	5WCV1BQ6M2
PubChem	53590
ChemSpider	48386.0

Resources

Reference

CAS NUMBER

5337-17-7

NORMAN SUSDAT

FDA SRS

5WCV1BQ6M2

PubChem

53590

ChemSpider

48386.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHANILIC ACID

Structure

Physicochemical Descriptors

Cross References