EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6WN9L3M7ZE
EPA CompTox	DTXSID80234922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6WN9L3M7ZE

EPA CompTox

DTXSID80234922


InChI Key	VBONADQAUSIQTL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C13H21Cl2N3O/c1-2-3-4-5-6-7-8-9-10-19-13-17-11(14)16-12(15)18-13/h2-10H2,1H3

InChI Key

VBONADQAUSIQTL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C13H21Cl2N3O/c1-2-3-4-5-6-7-8-9-10-19-13-17-11(14)16-12(15)18-13/h2-10H2,1H3

Property Name	Value
Molecular Formula	C13H21Cl2N3O1
Molecular Weight	305.11
AlogP	4.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	47.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H21Cl2N3O1

Molecular Weight

305.11

AlogP

4.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

47.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85665-56-1
NORMAN SUSDAT
FDA SRS	6WN9L3M7ZE
PubChem	11970986
ChemSpider	10144367.0

Resources

Reference

CAS NUMBER

85665-56-1

NORMAN SUSDAT

FDA SRS

6WN9L3M7ZE

PubChem

11970986

ChemSpider

10144367.0

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

2,4-DICHLORO-6-(DECYLOXY)-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References