EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U3T2U068BB
EPA CompTox	DTXSID80893073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U3T2U068BB

EPA CompTox

DTXSID80893073


InChI Key	QRNBACUXNLBSDC-UHFFFAOYSA-N
Smiles	O=C(OC(Cl)CCl)C
InChI	InChI=1/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3

InChI Key

QRNBACUXNLBSDC-UHFFFAOYSA-N

Smiles

O=C(OC(Cl)CCl)C

InChI

InChI=1/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3

Property Name	Value
Molecular Formula	C4H6Cl2O2
Molecular Weight	155.97
AlogP	1.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H6Cl2O2

Molecular Weight

155.97

AlogP

1.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	10140-87-1
NORMAN SUSDAT
FDA SRS	U3T2U068BB
PubChem	24998

Resources

Reference

CAS NUMBER

10140-87-1

NORMAN SUSDAT

FDA SRS

U3T2U068BB

PubChem

24998

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

1,2-DICHLOROETHYL ACETATE

Structure

Physicochemical Descriptors

Cross References