EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90150003

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90150003


InChI Key	XUOCRPPPSAFJCF-UHFFFAOYSA-N
Smiles	Cc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl
InChI	InChI=1S/C13H7Cl3O2/c1-6-2-10-11(3-7(6)14)18-13-5-9(16)8(15)4-12(13)17-10/h2-5H,1H3

InChI Key

XUOCRPPPSAFJCF-UHFFFAOYSA-N

Smiles

Cc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl

InChI

InChI=1S/C13H7Cl3O2/c1-6-2-10-11(3-7(6)14)18-13-5-9(16)8(15)4-12(13)17-10/h2-5H,1H3

Property Name	Value
Molecular Formula	C13H7Cl3O2
Molecular Weight	299.95
AlogP	5.85
Hydrogen Bond Acceptor	2.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H7Cl3O2

Molecular Weight

299.95

AlogP

5.85

Hydrogen Bond Acceptor

2.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	112344-57-7
NORMAN SUSDAT
PubChem	183439
ChemSpider	159505.0

Resources

Reference

CAS NUMBER

112344-57-7

NORMAN SUSDAT

PubChem

183439

ChemSpider

159505.0

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

2,3,7-TRICHLORO-8-METHYLOXANTHRENE

Structure

Physicochemical Descriptors

Cross References