EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U5E3W6TJ82
EPA CompTox	DTXSID1064168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U5E3W6TJ82

EPA CompTox

DTXSID1064168


InChI Key	VPCZPZMZROSBOP-UHFFFAOYSA-N
Smiles	CC(C)(O)Cc1c(Cl)cccc1
InChI	InChI=1S/C10H13ClO/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6,12H,7H2,1-2H3

InChI Key

VPCZPZMZROSBOP-UHFFFAOYSA-N

Smiles

CC(C)(O)Cc1c(Cl)cccc1

InChI

InChI=1S/C10H13ClO/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6,12H,7H2,1-2H3

Property Name	Value
Molecular Formula	C10H13Cl1O1
Molecular Weight	184.07
AlogP	2.65
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H13Cl1O1

Molecular Weight

184.07

AlogP

2.65

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6256-31-1
NORMAN SUSDAT
FDA SRS	U5E3W6TJ82
PubChem	80403
ChemSpider	72619.0

Resources

Reference

CAS NUMBER

6256-31-1

NORMAN SUSDAT

FDA SRS

U5E3W6TJ82

PubChem

80403

ChemSpider

72619.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENEETHANOL, 2-CHLORO-.ALPHA.,.ALPHA.-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References