EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9M4U4I96I
EPA CompTox	DTXSID2041335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9M4U4I96I

EPA CompTox

DTXSID2041335


InChI Key	OPPQOJRXXODMKR-UHFFFAOYSA-N
Smiles	CC(=O)c1c(Cl)cc(Cl)c(Cl)c1
InChI	InChI=1S/C8H5Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

InChI Key

OPPQOJRXXODMKR-UHFFFAOYSA-N

Smiles

CC(=O)c1c(Cl)cc(Cl)c(Cl)c1

InChI

InChI=1S/C8H5Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

Property Name	Value
Molecular Formula	C8H5Cl3O1
Molecular Weight	221.94
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H5Cl3O1

Molecular Weight

221.94

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13061-28-4
NORMAN SUSDAT
FDA SRS	O9M4U4I96I
PubChem	83096
ChemSpider	74966.0

Resources

Reference

CAS NUMBER

13061-28-4

NORMAN SUSDAT

FDA SRS

O9M4U4I96I

PubChem

83096

ChemSpider

74966.0

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

2,4,5-TRICHLOROACETOPHENONE

Structure

Physicochemical Descriptors

Cross References