EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50209682

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50209682


InChI Key	RNTYAHSBCWZKLS-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C2CCCC2)c(O)c1
InChI	InChI=1S/C13H18O/c1-9-7-10(2)13(12(14)8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3

InChI Key

RNTYAHSBCWZKLS-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C2CCCC2)c(O)c1

InChI

InChI=1S/C13H18O/c1-9-7-10(2)13(12(14)8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C13H18O1
Molecular Weight	190.14
AlogP	3.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O1

Molecular Weight

190.14

AlogP

3.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	60834-83-5
NORMAN SUSDAT
PubChem	6454046
ChemSpider	4956386.0

Resources

Reference

CAS NUMBER

60834-83-5

NORMAN SUSDAT

PubChem

6454046

ChemSpider

4956386.0

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

2-CYCLOPENTYL-3,5-XYLENOL

Structure

Physicochemical Descriptors

Cross References