EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20926899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20926899


InChI Key	MEBAOCKWPXDTDB-UHFFFAOYSA-N
Smiles	ClCC(O)COCCOCC(O)CCl
InChI	InChI=1/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2

InChI Key

MEBAOCKWPXDTDB-UHFFFAOYSA-N

Smiles

ClCC(O)COCCOCC(O)CCl

InChI

InChI=1/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2

Property Name	Value
Molecular Formula	C8H16Cl2O4
Molecular Weight	246.04
AlogP	0.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	58.92
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H16Cl2O4

Molecular Weight

246.04

AlogP

0.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

58.92

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13078-45-0
NORMAN SUSDAT
PubChem	83116

Resources

Reference

CAS NUMBER

13078-45-0

NORMAN SUSDAT

PubChem

83116

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...

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

Last update: Monday, 3 November 2025

1,1'-(ETHYLENEDIOXY)BIS(3-CHLOROPROPAN-2-OL)

Structure

Physicochemical Descriptors

Cross References