EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DUH923RYF6
EPA CompTox	DTXSID80240265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DUH923RYF6

EPA CompTox

DTXSID80240265


InChI Key	YWRSZHDUSLTMCV-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C)c(C2CCCC2)c1O
InChI	InChI=1S/C15H22O/c1-10(2)13-9-8-11(3)14(15(13)16)12-6-4-5-7-12/h8-10,12,16H,4-7H2,1-3H3

InChI Key

YWRSZHDUSLTMCV-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(C)c(C2CCCC2)c1O

InChI

InChI=1S/C15H22O/c1-10(2)13-9-8-11(3)14(15(13)16)12-6-4-5-7-12/h8-10,12,16H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C15H22O1
Molecular Weight	218.17
AlogP	4.48
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H22O1

Molecular Weight

218.17

AlogP

4.48

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94022-21-6
NORMAN SUSDAT
FDA SRS	DUH923RYF6
PubChem	3023306
ChemSpider	2289556.0

Resources

Reference

CAS NUMBER

94022-21-6

NORMAN SUSDAT

FDA SRS

DUH923RYF6

PubChem

3023306

ChemSpider

2289556.0

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-6-ISOPROPYL-M-CRESOL

Structure

Physicochemical Descriptors

Cross References