EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XA5VDG628G
EPA CompTox	DTXSID40861778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XA5VDG628G

EPA CompTox

DTXSID40861778


InChI Key	LNJXZKBHJZAIKQ-UHFFFAOYSA-N
Smiles	ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI	InChI=1/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2

InChI Key

LNJXZKBHJZAIKQ-UHFFFAOYSA-N

Smiles

ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2

Property Name	Value
Molecular Formula	C6H6Cl8O
Molecular Weight	373.79
AlogP	4.96
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H6Cl8O

Molecular Weight

373.79

AlogP

4.96

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	127-90-2
NORMAN SUSDAT
FDA SRS	XA5VDG628G
PubChem	518659

Resources

Reference

CAS NUMBER

127-90-2

NORMAN SUSDAT

FDA SRS

XA5VDG628G

PubChem

518659

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BIS(2,3,3,3-TETRACHLOROPROPYL) ETHER

Structure

Physicochemical Descriptors

Cross References