EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KKB2XLR5QL
EPA CompTox	DTXSID8066264

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KKB2XLR5QL

EPA CompTox

DTXSID8066264


InChI Key	GIXSFSVVKULPEK-UHFFFAOYSA-N
Smiles	Cc1c(Cl)c(O)ccc1Cl
InChI	InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3

InChI Key

GIXSFSVVKULPEK-UHFFFAOYSA-N

Smiles

Cc1c(Cl)c(O)ccc1Cl

InChI

InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3

Property Name	Value
Molecular Formula	C7H6Cl2O1
Molecular Weight	175.98
AlogP	3.01
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6Cl2O1

Molecular Weight

175.98

AlogP

3.01

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	17788-00-0
NORMAN SUSDAT
FDA SRS	KKB2XLR5QL
PubChem	87305
ChemSpider	78755.0

Resources

Reference

CAS NUMBER

17788-00-0

NORMAN SUSDAT

FDA SRS

KKB2XLR5QL

PubChem

87305

ChemSpider

78755.0

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

PHENOL, 2,4-DICHLORO-3-METHYL-

Structure

Physicochemical Descriptors

Cross References