EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V5LV5Y4XP9
EPA CompTox	DTXSID40142998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V5LV5Y4XP9

EPA CompTox

DTXSID40142998


InChI Key	JELNBKZALJBEFQ-UHFFFAOYSA-N
Smiles	OP(=O)(O)Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)

InChI Key

JELNBKZALJBEFQ-UHFFFAOYSA-N

Smiles

OP(=O)(O)Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]

InChI

InChI=1S/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)

Property Name	Value
Molecular Formula	C17H13N2O7P1
Molecular Weight	388.05
AlogP	3.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	142.49
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H13N2O7P1

Molecular Weight

388.05

AlogP

3.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

142.49

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10019-03-1
NORMAN SUSDAT
FDA SRS	V5LV5Y4XP9
PubChem	82295
ChemSpider	74267.0

Resources

Reference

CAS NUMBER

10019-03-1

NORMAN SUSDAT

FDA SRS

V5LV5Y4XP9

PubChem

82295

ChemSpider

74267.0

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

N-(3-NITROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References