EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9QZ8NU78DF
EPA CompTox	DTXSID00207971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9QZ8NU78DF

EPA CompTox

DTXSID00207971


InChI Key	SFXGTKMFWDFCLU-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChI	InChI=1S/C10H7Cl3O3/c1-5(14)2-9(15)16-10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3

InChI Key

SFXGTKMFWDFCLU-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

InChI

InChI=1S/C10H7Cl3O3/c1-5(14)2-9(15)16-10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3

Property Name	Value
Molecular Formula	C10H7Cl3O3
Molecular Weight	279.95
AlogP	3.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H7Cl3O3

Molecular Weight

279.95

AlogP

3.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	59225-85-3
NORMAN SUSDAT
FDA SRS	9QZ8NU78DF
PubChem	100989
ChemSpider	91238.0

Resources

Reference

CAS NUMBER

59225-85-3

NORMAN SUSDAT

FDA SRS

9QZ8NU78DF

PubChem

100989

ChemSpider

91238.0

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

2,4,6-TRICHLOROPHENYL ACETOACETATE

Structure

Physicochemical Descriptors

Cross References