EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J8BK9XYB9A
EPA CompTox	DTXSID70240012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J8BK9XYB9A

EPA CompTox

DTXSID70240012


InChI Key	FWMAWTRDKYQUNE-UHFFFAOYSA-N
Smiles	CC(C)(O)Oc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C9H10Cl2O2/c1-9(2,12)13-8-4-3-6(10)5-7(8)11/h3-5,12H,1-2H3

InChI Key

FWMAWTRDKYQUNE-UHFFFAOYSA-N

Smiles

CC(C)(O)Oc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C9H10Cl2O2/c1-9(2,12)13-8-4-3-6(10)5-7(8)11/h3-5,12H,1-2H3

Property Name	Value
Molecular Formula	C9H10Cl2O2
Molecular Weight	220.01
AlogP	3.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10Cl2O2

Molecular Weight

220.01

AlogP

3.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	93965-10-7
NORMAN SUSDAT
FDA SRS	J8BK9XYB9A
PubChem	3023123
ChemSpider	2289420.0

Resources

Reference

CAS NUMBER

93965-10-7

NORMAN SUSDAT

FDA SRS

J8BK9XYB9A

PubChem

3023123

ChemSpider

2289420.0

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-(2,4-DICHLOROPHENOXY)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References