EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	41839KZ6XB
EPA CompTox	DTXSID9028126

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

41839KZ6XB

EPA CompTox

DTXSID9028126


InChI Key	POFHGKISWXYKLB-UHFFFAOYSA-N
Smiles	COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChI	InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3

InChI Key

POFHGKISWXYKLB-UHFFFAOYSA-N

Smiles

COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl

InChI

InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C9H14Cl4O2
Molecular Weight	293.97
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H14Cl4O2

Molecular Weight

293.97

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	64667-33-0
NORMAN SUSDAT
FDA SRS	41839KZ6XB
PubChem	115848
ChemSpider	103600.0

Resources

Reference

CAS NUMBER

64667-33-0

NORMAN SUSDAT

FDA SRS

41839KZ6XB

PubChem

115848

ChemSpider

103600.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXANOIC ACID, 4,6,6,6-TETRACHLORO-3,3-DIMETHYL-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References