EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5E348EF3PJ
EPA CompTox	DTXSID60158672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5E348EF3PJ

EPA CompTox

DTXSID60158672


InChI Key	GAVNYHWVCOTMTQ-UHFFFAOYSA-N
Smiles	OCCN(CCO)c1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C7H10Cl2N4O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2

InChI Key

GAVNYHWVCOTMTQ-UHFFFAOYSA-N

Smiles

OCCN(CCO)c1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C7H10Cl2N4O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2

Property Name	Value
Molecular Formula	C7H10Cl2N4O2
Molecular Weight	252.02
AlogP	-0.03
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	82.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H10Cl2N4O2

Molecular Weight

252.02

AlogP

-0.03

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

82.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13436-79-8
NORMAN SUSDAT
FDA SRS	5E348EF3PJ
PubChem	83449
ChemSpider	75297.0

Resources

Reference

CAS NUMBER

13436-79-8

NORMAN SUSDAT

FDA SRS

5E348EF3PJ

PubChem

83449

ChemSpider

75297.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2'-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References