EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R29CZ52WQ6
EPA CompTox	DTXSID50181979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R29CZ52WQ6

EPA CompTox

DTXSID50181979


InChI Key	NQMNDWPDYBPJNO-UHFFFAOYSA-N
Smiles	Cc1c(NC(=O)c2c(OP(=O)(O)O)cc3ccccc3c2)cccc1
InChI	InChI=1S/C18H16NO5P/c1-12-6-2-5-9-16(12)19-18(20)15-10-13-7-3-4-8-14(13)11-17(15)24-25(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)

InChI Key

NQMNDWPDYBPJNO-UHFFFAOYSA-N

Smiles

Cc1c(NC(=O)c2c(OP(=O)(O)O)cc3ccccc3c2)cccc1

InChI

InChI=1S/C18H16NO5P/c1-12-6-2-5-9-16(12)19-18(20)15-10-13-7-3-4-8-14(13)11-17(15)24-25(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)

Property Name	Value
Molecular Formula	C18H16N1O5P1
Molecular Weight	357.08
AlogP	4.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	99.35
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H16N1O5P1

Molecular Weight

357.08

AlogP

4.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

99.35

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	27580-13-8
NORMAN SUSDAT
FDA SRS	R29CZ52WQ6
PubChem	119660
ChemSpider	106839.0

Resources

Reference

CAS NUMBER

27580-13-8

NORMAN SUSDAT

FDA SRS

R29CZ52WQ6

PubChem

119660

ChemSpider

106839.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-(PHOSPHONOOXY)-N-(O-TOLYL)NAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References