EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZJ1P1FS40
EPA CompTox	DTXSID70151952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZJ1P1FS40

EPA CompTox

DTXSID70151952


InChI Key	YESOPQNVGIQNEV-UHFFFAOYSA-N
Smiles	NC1=CC(=C(NC2=CC=CC=C2C(O)=O)C=C1)[N+]([O-])=O
InChI	InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)

InChI Key

YESOPQNVGIQNEV-UHFFFAOYSA-N

Smiles

NC1=CC(=C(NC2=CC=CC=C2C(O)=O)C=C1)[N+]([O-])=O

InChI

InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)

Property Name	Value
Molecular Formula	C13H11N3O4
Molecular Weight	273.07
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	118.49
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H11N3O4

Molecular Weight

273.07

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

118.49

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	117907-43-4
NORMAN SUSDAT
FDA SRS	GZJ1P1FS40
PubChem	9860314
ChemSpider	8036013.0

Resources

Reference

CAS NUMBER

117907-43-4

NORMAN SUSDAT

FDA SRS

GZJ1P1FS40

PubChem

9860314

ChemSpider

8036013.0

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

4-AMINO-2-NITRODIPHENYLAMINE-2'-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References