EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00202547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00202547


InChI Key	AXAAMTSBUQOVSO-UHFFFAOYSA-N
Smiles	Cc1nnc(CO)n1c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChI	InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3

InChI Key

AXAAMTSBUQOVSO-UHFFFAOYSA-N

Smiles

Cc1nnc(CO)n1c1ccc(Cl)cc1C(=O)c1ccccc1Cl

InChI

InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3

Property Name	Value
Molecular Formula	C17H13Cl2N3O2
Molecular Weight	361.04
AlogP	3.61
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	68.01
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H13Cl2N3O2

Molecular Weight

361.04

AlogP

3.61

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

68.01

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	54196-62-2
NORMAN SUSDAT
PubChem	6452950
ChemSpider	4955361.0

Resources

Reference

CAS NUMBER

54196-62-2

NORMAN SUSDAT

PubChem

6452950

ChemSpider

4955361.0

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',5-DICHLORO-2-(3-HYDROXYMETHYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE

Structure

Physicochemical Descriptors

Cross References