EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9HD7L7VRK8
EPA CompTox	DTXSID00240909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9HD7L7VRK8

EPA CompTox

DTXSID00240909


InChI Key	LTZUNDGTKZEXKS-UHFFFAOYSA-N
Smiles	Cc1cccc(Cl)c1OCC(O)COc1c(Cl)cccc1C
InChI	InChI=1S/C17H18Cl2O3/c1-11-5-3-7-14(18)16(11)21-9-13(20)10-22-17-12(2)6-4-8-15(17)19/h3-8,13,20H,9-10H2,1-2H3

InChI Key

LTZUNDGTKZEXKS-UHFFFAOYSA-N

Smiles

Cc1cccc(Cl)c1OCC(O)COc1c(Cl)cccc1C

InChI

InChI=1S/C17H18Cl2O3/c1-11-5-3-7-14(18)16(11)21-9-13(20)10-22-17-12(2)6-4-8-15(17)19/h3-8,13,20H,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C17H18Cl2O3
Molecular Weight	340.06
AlogP	4.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	38.69
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H18Cl2O3

Molecular Weight

340.06

AlogP

4.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

38.69

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94166-53-7
NORMAN SUSDAT
FDA SRS	9HD7L7VRK8
PubChem	308390
ChemSpider	272623.0

Resources

Reference

CAS NUMBER

94166-53-7

NORMAN SUSDAT

FDA SRS

9HD7L7VRK8

PubChem

308390

ChemSpider

272623.0

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-BIS(2-CHLORO-6-METHYLPHENOXY)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References