EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TYB4Z98PS3
EPA CompTox	DTXSID40239897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TYB4Z98PS3

EPA CompTox

DTXSID40239897


InChI Key	NYGUWSCZBSDNCA-UHFFFAOYSA-N
Smiles	Nc1c(cc(cc1)C(=O)c1c(cccc1)C(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C14H10N2O5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,18,19)

InChI Key

NYGUWSCZBSDNCA-UHFFFAOYSA-N

Smiles

Nc1c(cc(cc1)C(=O)c1c(cccc1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H10N2O5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,18,19)

Property Name	Value
Molecular Formula	C14H10N2O5
Molecular Weight	286.06
AlogP	2.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	123.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H10N2O5

Molecular Weight

286.06

AlogP

2.11

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

123.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	93923-57-0
NORMAN SUSDAT
FDA SRS	TYB4Z98PS3
PubChem	2797522
ChemSpider	2076328.0

Resources

Reference

CAS NUMBER

93923-57-0

NORMAN SUSDAT

FDA SRS

TYB4Z98PS3

PubChem

2797522

ChemSpider

2076328.0

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...

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

Last update: Monday, 3 November 2025

2-(4-AMINO-3-NITROBENZOYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References