EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10883169

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10883169


InChI Key	LUXSISXJGNCOKN-UHFFFAOYSA-N
Smiles	OC(c1ccc(Cl)cc1)(c1ccccc1Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C14H9Cl5O/c15-10-7-5-9(6-8-10)13(20,14(17,18)19)11-3-1-2-4-12(11)16/h1-8,20H

InChI Key

LUXSISXJGNCOKN-UHFFFAOYSA-N

Smiles

OC(c1ccc(Cl)cc1)(c1ccccc1Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H9Cl5O/c15-10-7-5-9(6-8-10)13(20,14(17,18)19)11-3-1-2-4-12(11)16/h1-8,20H

Property Name	Value
Molecular Formula	C14H9Cl5O1
Molecular Weight	367.91
AlogP	5.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H9Cl5O1

Molecular Weight

367.91

AlogP

5.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10606-46-9
NORMAN SUSDAT
PubChem	91566
ChemSpider	82679.0

Resources

Reference

CAS NUMBER

10606-46-9

NORMAN SUSDAT

PubChem

91566

ChemSpider

82679.0

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

O,P'-DICOFOL

Structure

Physicochemical Descriptors

Cross References