EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70885129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70885129


InChI Key	LBJXEKNHZKWYDM-UHFFFAOYSA-N
Smiles	ClCC(O)COCCCCCCOCC(O)CCl
InChI	InChI=1/C12H24Cl2O4/c13-7-11(15)9-17-5-3-1-2-4-6-18-10-12(16)8-14/h11-12,15-16H,1-10H2

InChI Key

LBJXEKNHZKWYDM-UHFFFAOYSA-N

Smiles

ClCC(O)COCCCCCCOCC(O)CCl

InChI

InChI=1/C12H24Cl2O4/c13-7-11(15)9-17-5-3-1-2-4-6-18-10-12(16)8-14/h11-12,15-16H,1-10H2

Property Name	Value
Molecular Formula	C12H24Cl2O4
Molecular Weight	302.11
AlogP	1.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	58.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H24Cl2O4

Molecular Weight

302.11

AlogP

1.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

58.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20387-39-7
NORMAN SUSDAT
PubChem	89331

Resources

Reference

CAS NUMBER

20387-39-7

NORMAN SUSDAT

PubChem

89331

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'-(HEXAMETHYLENEDIOXY)BIS(3-CHLOROPROPAN-2-OL)

Structure

Physicochemical Descriptors

Cross References