EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U7WT6MJ3SW
EPA CompTox	DTXSID1061784

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U7WT6MJ3SW

EPA CompTox

DTXSID1061784


InChI Key	CSPTZWQFHBVOLO-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(cc1)N=Nc1ccccc1
InChI	InChI=1S/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)/b15-14+

InChI Key

CSPTZWQFHBVOLO-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(cc1)N=Nc1ccccc1

InChI

InChI=1S/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)/b15-14+

Property Name	Value
Molecular Formula	C13H10N2O2
Molecular Weight	226.07
AlogP	3.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	62.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H10N2O2

Molecular Weight

226.07

AlogP

3.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

62.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1562-93-2
NORMAN SUSDAT
FDA SRS	U7WT6MJ3SW
PubChem	15276
ChemSpider	14541.0

Resources

Reference

CAS NUMBER

1562-93-2

NORMAN SUSDAT

FDA SRS

U7WT6MJ3SW

PubChem

15276

ChemSpider

14541.0

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

BENZOIC ACID, 4-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References