EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98QD7VL4MX
EPA CompTox	DTXSID6062252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98QD7VL4MX

EPA CompTox

DTXSID6062252


InChI Key	ANHISTOUUYKCMS-UHFFFAOYSA-N
Smiles	Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H12N2O4/c20-16-10-12-4-2-1-3-11(12)9-15(16)17(21)18-13-5-7-14(8-6-13)19(22)23/h1-10,20H,(H,18,21)

InChI Key

ANHISTOUUYKCMS-UHFFFAOYSA-N

Smiles

Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C17H12N2O4
Molecular Weight	308.08
AlogP	3.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	92.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H12N2O4

Molecular Weight

308.08

AlogP

3.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

92.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2208-20-0
NORMAN SUSDAT
FDA SRS	98QD7VL4MX
PubChem	75160
ChemSpider	67708.0

Resources

Reference

CAS NUMBER

2208-20-0

NORMAN SUSDAT

FDA SRS

98QD7VL4MX

PubChem

75160

ChemSpider

67708.0

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...

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Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References