EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00X4JM89UH
EPA CompTox	DTXSID4020400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00X4JM89UH

EPA CompTox

DTXSID4020400


InChI Key	XPAQFJJCWGSXGJ-UHFFFAOYSA-N
Smiles	Nc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChI	InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)

InChI Key

XPAQFJJCWGSXGJ-UHFFFAOYSA-N

Smiles

Nc1ccc(NC(=O)c2ccc(N)cc2)cc1

InChI

InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)

Property Name	Value
Molecular Formula	C13H13N3O1
Molecular Weight	227.11
AlogP	2.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	84.63
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N3O1

Molecular Weight

227.11

AlogP

2.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

84.63

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	785-30-8
NORMAN SUSDAT
FDA SRS	00X4JM89UH
PubChem	69917
ChemSpider	63112.0

Resources

Reference

CAS NUMBER

785-30-8

NORMAN SUSDAT

FDA SRS

00X4JM89UH

PubChem

69917

ChemSpider

63112.0

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

4,4'-DIAMINOBENZANILIDE

Structure

Physicochemical Descriptors

Cross References