EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EO37Z2768Y
EPA CompTox	DTXSID2066016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EO37Z2768Y

EPA CompTox

DTXSID2066016


InChI Key	MQVDCVRWVSDQNN-UHFFFAOYSA-N
Smiles	Cc1cc(c(O)cc1)C1(C)CCCCC1
InChI	InChI=1S/C14H20O/c1-11-6-7-13(15)12(10-11)14(2)8-4-3-5-9-14/h6-7,10,15H,3-5,8-9H2,1-2H3

InChI Key

MQVDCVRWVSDQNN-UHFFFAOYSA-N

Smiles

Cc1cc(c(O)cc1)C1(C)CCCCC1

InChI

InChI=1S/C14H20O/c1-11-6-7-13(15)12(10-11)14(2)8-4-3-5-9-14/h6-7,10,15H,3-5,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C14H20O1
Molecular Weight	204.15
AlogP	3.92
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H20O1

Molecular Weight

204.15

AlogP

3.92

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16152-65-1
NORMAN SUSDAT
FDA SRS	EO37Z2768Y
PubChem	85304
ChemSpider	76933.0

Resources

Reference

CAS NUMBER

16152-65-1

NORMAN SUSDAT

FDA SRS

EO37Z2768Y

PubChem

85304

ChemSpider

76933.0

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, 4-METHYL-2-(1-METHYLCYCLOHEXYL)-

Structure

Physicochemical Descriptors

Cross References