EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70333115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70333115


InChI Key	LYNXFANHQJOIDJ-UHFFFAOYSA-N
Smiles	CCc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21
InChI	InChI=1S/C14H9Cl3O/c1-2-7-3-8(15)4-10-13-11(17)5-9(16)6-12(13)18-14(7)10/h3-6H,2H2,1H3

InChI Key

LYNXFANHQJOIDJ-UHFFFAOYSA-N

Smiles

CCc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21

InChI

InChI=1S/C14H9Cl3O/c1-2-7-3-8(15)4-10-13-11(17)5-9(16)6-12(13)18-14(7)10/h3-6H,2H2,1H3

Property Name	Value
Molecular Formula	C14H9Cl3O1
Molecular Weight	297.97
AlogP	6.11
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	13.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H9Cl3O1

Molecular Weight

297.97

AlogP

6.11

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

13.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	125652-16-6
NORMAN SUSDAT
PubChem	483586
ChemSpider	424098.0

Resources

Reference

CAS NUMBER

125652-16-6

NORMAN SUSDAT

PubChem

483586

ChemSpider

424098.0

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

1,3,8-TRICHLORO-6-ETHYL-DIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References