EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3KQF98U6GP
EPA CompTox	DTXSID50166185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3KQF98U6GP

EPA CompTox

DTXSID50166185


InChI Key	JNOQIWROIDIHDU-UHFFFAOYSA-N
Smiles	Cc1ccc(CC2(CC2)C(=O)Cl)cc1
InChI	InChI=1S/C12H13ClO/c1-9-2-4-10(5-3-9)8-12(6-7-12)11(13)14/h2-5H,6-8H2,1H3

InChI Key

JNOQIWROIDIHDU-UHFFFAOYSA-N

Smiles

Cc1ccc(CC2(CC2)C(=O)Cl)cc1

InChI

InChI=1S/C12H13ClO/c1-9-2-4-10(5-3-9)8-12(6-7-12)11(13)14/h2-5H,6-8H2,1H3

Property Name	Value
Molecular Formula	C12H13Cl1O1
Molecular Weight	208.07
AlogP	3.08
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H13Cl1O1

Molecular Weight

208.07

AlogP

3.08

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1570-86-1
NORMAN SUSDAT
FDA SRS	3KQF98U6GP
PubChem	74076
ChemSpider	66693.0

Resources

Reference

CAS NUMBER

1570-86-1

NORMAN SUSDAT

FDA SRS

3KQF98U6GP

PubChem

74076

ChemSpider

66693.0

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-TOLYL)METHYL)CYCLOPROPANECARBONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References