EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F0AEY2096I
EPA CompTox	DTXSID9044538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F0AEY2096I

EPA CompTox

DTXSID9044538


InChI Key	KHZRTXVUEZJYNE-UHFFFAOYSA-N
Smiles	CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O
InChI	InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3

InChI Key

KHZRTXVUEZJYNE-UHFFFAOYSA-N

Smiles

CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O

InChI

InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3

Property Name	Value
Molecular Formula	C17H15Cl2N5O2
Molecular Weight	391.06
AlogP	6.06
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	94.89
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H15Cl2N5O2

Molecular Weight

391.06

AlogP

6.06

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

94.89

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13301-61-6
NORMAN SUSDAT
FDA SRS	F0AEY2096I
PubChem	83322
ChemSpider	75182.0

Resources

Reference

CAS NUMBER

13301-61-6

NORMAN SUSDAT

FDA SRS

F0AEY2096I

PubChem

83322

ChemSpider

75182.0

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

C.I. DISPERSE ORANGE 37

Structure

Physicochemical Descriptors

Cross References