EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ND4GQH3PK3
EPA CompTox	DTXSID10216473

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ND4GQH3PK3

EPA CompTox

DTXSID10216473


InChI Key	GMELMFSDPDSXOZ-UHFFFAOYSA-N
Smiles	CC(C)(OC(=O)Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C5H6Cl4O2/c1-4(2,5(7,8)9)11-3(6)10/h1-2H3

InChI Key

GMELMFSDPDSXOZ-UHFFFAOYSA-N

Smiles

CC(C)(OC(=O)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C5H6Cl4O2/c1-4(2,5(7,8)9)11-3(6)10/h1-2H3

Property Name	Value
Molecular Formula	C5H6Cl4O2
Molecular Weight	237.91
AlogP	3.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H6Cl4O2

Molecular Weight

237.91

AlogP

3.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	66270-36-8
NORMAN SUSDAT
FDA SRS	ND4GQH3PK3
PubChem	5106606
ChemSpider	4281931.0

Resources

Reference

CAS NUMBER

66270-36-8

NORMAN SUSDAT

FDA SRS

ND4GQH3PK3

PubChem

5106606

ChemSpider

4281931.0

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

2,2,2-TRICHLORO-1,1-DIMETHYLETHYL CHLOROFORMATE

Structure

Physicochemical Descriptors

Cross References