EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90866718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90866718


InChI Key	XCWJBJOPHSVLGU-UHFFFAOYSA-N
Smiles	OC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
InChI	InChI=1S/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2

InChI Key

XCWJBJOPHSVLGU-UHFFFAOYSA-N

Smiles

OC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

InChI

InChI=1S/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2

Property Name	Value
Molecular Formula	C10H9Cl2N3O1
Molecular Weight	257.01
AlogP	2.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.94
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H9Cl2N3O1

Molecular Weight

257.01

AlogP

2.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.94

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	58905-18-3
NORMAN SUSDAT
ChemSpider	576592.0

Resources

Reference

CAS NUMBER

58905-18-3

NORMAN SUSDAT

ChemSpider

576592.0

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

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

Structure

Physicochemical Descriptors

Cross References