EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8F63WQZ4K
EPA CompTox	DTXSID7071028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8F63WQZ4K

EPA CompTox

DTXSID7071028


InChI Key	KSNRQRXMGLBIJR-UHFFFAOYSA-N
Smiles	CCCCOc1cc(Cl)c(OCCCC)cc1Cl
InChI	InChI=1S/C14H20Cl2O2/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3

InChI Key

KSNRQRXMGLBIJR-UHFFFAOYSA-N

Smiles

CCCCOc1cc(Cl)c(OCCCC)cc1Cl

InChI

InChI=1S/C14H20Cl2O2/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C14H20Cl2O2
Molecular Weight	290.08
AlogP	5.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H20Cl2O2

Molecular Weight

290.08

AlogP

5.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68052-14-2
NORMAN SUSDAT
FDA SRS	Z8F63WQZ4K
PubChem	106470
ChemSpider	95855.0

Resources

Reference

CAS NUMBER

68052-14-2

NORMAN SUSDAT

FDA SRS

Z8F63WQZ4K

PubChem

106470

ChemSpider

95855.0

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...

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

Last update: Monday, 3 November 2025

1,4-DIBUTOXY-2,5-DICHLOROBENZENE

Structure

Physicochemical Descriptors

Cross References