EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8K775B2J7E
EPA CompTox	DTXSID3044544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8K775B2J7E

EPA CompTox

DTXSID3044544


InChI Key	YZJSKRBKHCLMQC-UHFFFAOYSA-N
Smiles	Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)

InChI Key

YZJSKRBKHCLMQC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)

Property Name	Value
Molecular Formula	C17H12N2O4
Molecular Weight	308.08
AlogP	4.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	95.96
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H12N2O4

Molecular Weight

308.08

AlogP

4.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

95.96

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	135-65-9
NORMAN SUSDAT
FDA SRS	8K775B2J7E
PubChem	67277
ChemSpider	60609.0

Resources

Reference

CAS NUMBER

135-65-9

NORMAN SUSDAT

FDA SRS

8K775B2J7E

PubChem

67277

ChemSpider

60609.0

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

Structure

Physicochemical Descriptors

Cross References