EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72QE5NAY2F
EPA CompTox	DTXSID30170927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72QE5NAY2F

EPA CompTox

DTXSID30170927


InChI Key	QZKRKMRVWWGTRU-UHFFFAOYSA-N
Smiles	Cc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1Cl
InChI	InChI=1S/C15H8Cl2O2/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6H,1H3

InChI Key

QZKRKMRVWWGTRU-UHFFFAOYSA-N

Smiles

Cc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1Cl

InChI

InChI=1S/C15H8Cl2O2/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6H,1H3

Property Name	Value
Molecular Formula	C15H8Cl2O2
Molecular Weight	289.99
AlogP	4.08
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H8Cl2O2

Molecular Weight

289.99

AlogP

4.08

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18018-09-2
NORMAN SUSDAT
FDA SRS	72QE5NAY2F
PubChem	87405
ChemSpider	78842.0

Resources

Reference

CAS NUMBER

18018-09-2

NORMAN SUSDAT

FDA SRS

72QE5NAY2F

PubChem

87405

ChemSpider

78842.0

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-DICHLORO-2-METHYLANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References