EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	670P9AQR46
EPA CompTox	DTXSID60235775

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

670P9AQR46

EPA CompTox

DTXSID60235775


InChI Key	DFKHOVYSCCPSHR-UHFFFAOYSA-N
Smiles	NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1
InChI	InChI=1S/C9H10Cl2N4/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13/h1-2H,3-4H2,(H4,12,13,14)

InChI Key

DFKHOVYSCCPSHR-UHFFFAOYSA-N

Smiles

NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1

InChI

InChI=1S/C9H10Cl2N4/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13/h1-2H,3-4H2,(H4,12,13,14)

Property Name	Value
Molecular Formula	C9H10Cl2N4
Molecular Weight	244.03
AlogP	1.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	65.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H10Cl2N4

Molecular Weight

244.03

AlogP

1.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

65.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	86696-87-9
NORMAN SUSDAT
FDA SRS	670P9AQR46

Resources

Reference

CAS NUMBER

86696-87-9

NORMAN SUSDAT

FDA SRS

670P9AQR46

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

AGANODINE

Structure

Physicochemical Descriptors

Cross References