EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80474927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80474927


InChI Key	LPNWYANEBGVEBX-UHFFFAOYSA-N
Smiles	OC(CC=C)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2

InChI Key

LPNWYANEBGVEBX-UHFFFAOYSA-N

Smiles

OC(CC=C)(Cn1cncn1)c1ccc(Cl)cc1Cl

InChI

InChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2

Property Name	Value
Molecular Formula	C13H13Cl2N3O1
Molecular Weight	297.04
AlogP	3.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13Cl2N3O1

Molecular Weight

297.04

AlogP

3.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.94

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	89544-40-1
NORMAN SUSDAT
PubChem	11969522
ChemSpider	10142927.0

Resources

Reference

CAS NUMBER

89544-40-1

NORMAN SUSDAT

PubChem

11969522

ChemSpider

10142927.0

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-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)PENT-4-EN-2-OL

Structure

Physicochemical Descriptors

Cross References