EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DWX9GW6VME
EPA CompTox	DTXSID40886380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DWX9GW6VME

EPA CompTox

DTXSID40886380


InChI Key	IKYLWHDWLWHILP-UHFFFAOYSA-N
Smiles	O=C(OCC)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChI	InChI=1/C10H16Cl4O2/c1-4-16-8(15)6-9(2,3)7(11)5-10(12,13)14/h7H,4-6H2,1-3H3

InChI Key

IKYLWHDWLWHILP-UHFFFAOYSA-N

Smiles

O=C(OCC)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl

InChI

InChI=1/C10H16Cl4O2/c1-4-16-8(15)6-9(2,3)7(11)5-10(12,13)14/h7H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C10H16Cl4O2
Molecular Weight	307.99
AlogP	4.33
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H16Cl4O2

Molecular Weight

307.99

AlogP

4.33

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	60066-53-7
NORMAN SUSDAT
FDA SRS	DWX9GW6VME
PubChem	108412

Resources

Reference

CAS NUMBER

60066-53-7

NORMAN SUSDAT

FDA SRS

DWX9GW6VME

PubChem

108412

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

ETHYL 4,6,6,6-TETRACHLORO-3,3-DIMETHYLHEXANOATE

Structure

Physicochemical Descriptors

Cross References