EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90163012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90163012


InChI Key	DGBZQPVIQOKMQQ-UHFFFAOYSA-N
Smiles	Clc1nc(OCC=C)nc(OCC=C)n1
InChI	InChI=1S/C9H10ClN3O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h3-4H,1-2,5-6H2

InChI Key

DGBZQPVIQOKMQQ-UHFFFAOYSA-N

Smiles

Clc1nc(OCC=C)nc(OCC=C)n1

InChI

InChI=1S/C9H10ClN3O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h3-4H,1-2,5-6H2

Property Name	Value
Molecular Formula	C9H10Cl1N3O2
Molecular Weight	227.05
AlogP	1.65
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	57.13
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H10Cl1N3O2

Molecular Weight

227.05

AlogP

1.65

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

57.13

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	14543-31-8
NORMAN SUSDAT
PubChem	84514
ChemSpider	76240.0

Resources

Reference

CAS NUMBER

14543-31-8

NORMAN SUSDAT

PubChem

84514

ChemSpider

76240.0

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...

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Last update: Monday, 3 November 2025

2,4-BIS(ALLYLOXY)-6-CHLORO-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References