EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8GK4W39WDT
EPA CompTox	DTXSID50198961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8GK4W39WDT

EPA CompTox

DTXSID50198961


InChI Key	XYSRHOKREWGGFE-UHFFFAOYSA-N
Smiles	[O-]C(=O)C1(CCC1)c1ccc(Cl)cc1
InChI	InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)

InChI Key

XYSRHOKREWGGFE-UHFFFAOYSA-N

Smiles

[O-]C(=O)C1(CCC1)c1ccc(Cl)cc1

InChI

InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)

Property Name	Value
Molecular Formula	C11H11Cl1O2
Molecular Weight	210.04
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H11Cl1O2

Molecular Weight

210.04

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	50921-39-6
NORMAN SUSDAT
FDA SRS	8GK4W39WDT
PubChem	602761
ChemSpider	213735.0

Resources

Reference

CAS NUMBER

50921-39-6

NORMAN SUSDAT

FDA SRS

8GK4W39WDT

PubChem

602761

ChemSpider

213735.0

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

1-(P-CHLOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References