EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QL4KH3VR38
EPA CompTox	DTXSID00195349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QL4KH3VR38

EPA CompTox

DTXSID00195349


InChI Key	PACHGVCDFBIVDA-UHFFFAOYSA-N
Smiles	CC(C)c1c(OC(=O)Cl)cccc1
InChI	InChI=1S/C10H11ClO2/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-7H,1-2H3

InChI Key

PACHGVCDFBIVDA-UHFFFAOYSA-N

Smiles

CC(C)c1c(OC(=O)Cl)cccc1

InChI

InChI=1S/C10H11ClO2/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C10H11Cl1O2
Molecular Weight	198.04
AlogP	3.55
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11Cl1O2

Molecular Weight

198.04

AlogP

3.55

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	42571-81-3
NORMAN SUSDAT
FDA SRS	QL4KH3VR38
PubChem	6365464
ChemSpider	4896226.0

Resources

Reference

CAS NUMBER

42571-81-3

NORMAN SUSDAT

FDA SRS

QL4KH3VR38

PubChem

6365464

ChemSpider

4896226.0

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...

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Last update: Monday, 3 November 2025

O-CUMENYL CHLOROFORMATE

Structure

Physicochemical Descriptors

Cross References