EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T95E73ZC4A
EPA CompTox	DTXSID30153098

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T95E73ZC4A

EPA CompTox

DTXSID30153098


InChI Key	HAXAVAPYQCRUSA-UHFFFAOYSA-N
Smiles	Cc1cc(N=C2C=CC(=O)C=C2)c(N)cc1N
InChI	InChI=1S/C13H13N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7H,14-15H2,1H3

InChI Key

HAXAVAPYQCRUSA-UHFFFAOYSA-N

Smiles

Cc1cc(N=C2C=CC(=O)C=C2)c(N)cc1N

InChI

InChI=1S/C13H13N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7H,14-15H2,1H3

Property Name	Value
Molecular Formula	C13H13N3O1
Molecular Weight	227.11
AlogP	1.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	81.47
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N3O1

Molecular Weight

227.11

AlogP

1.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

81.47

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	121-23-3
NORMAN SUSDAT
FDA SRS	T95E73ZC4A
PubChem	67134
ChemSpider	60481.0

Resources

Reference

CAS NUMBER

121-23-3

NORMAN SUSDAT

FDA SRS

T95E73ZC4A

PubChem

67134

ChemSpider

60481.0

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-((2,4-DIAMINO-5-METHYLPHENYL)IMINO)CYCLOHEXA-2,5-DIEN-1-ONE

Structure

Physicochemical Descriptors

Cross References