EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BT7XUW68R3
EPA CompTox	DTXSID6070140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BT7XUW68R3

EPA CompTox

DTXSID6070140


InChI Key	JEDRDNRBDGFAHS-UHFFFAOYSA-N
Smiles	CCC1(CCCC1)c1c(O)c(C)cc(C)c1
InChI	InChI=1S/C15H22O/c1-4-15(7-5-6-8-15)13-10-11(2)9-12(3)14(13)16/h9-10,16H,4-8H2,1-3H3

InChI Key

JEDRDNRBDGFAHS-UHFFFAOYSA-N

Smiles

CCC1(CCCC1)c1c(O)c(C)cc(C)c1

InChI

InChI=1S/C15H22O/c1-4-15(7-5-6-8-15)13-10-11(2)9-12(3)14(13)16/h9-10,16H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C15H22O1
Molecular Weight	218.17
AlogP	4.23
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

4.23

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	64924-66-9
NORMAN SUSDAT
FDA SRS	BT7XUW68R3
PubChem	103049
ChemSpider	93100.0

Resources

Reference

CAS NUMBER

64924-66-9

NORMAN SUSDAT

FDA SRS

BT7XUW68R3

PubChem

103049

ChemSpider

93100.0

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

PHENOL, 2-(1-ETHYLCYCLOPENTYL)-4,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References