EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	32VIS902J4
EPA CompTox	DTXSID4068743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

32VIS902J4

EPA CompTox

DTXSID4068743


InChI Key	JRPBSTGRRSTANR-UHFFFAOYSA-N
Smiles	CC(C)Cc1cccc(CC(C)C)c1O
InChI	InChI=1S/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3

InChI Key

JRPBSTGRRSTANR-UHFFFAOYSA-N

Smiles

CC(C)Cc1cccc(CC(C)C)c1O

InChI

InChI=1S/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C14H22O1
Molecular Weight	206.17
AlogP	3.79
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H22O1

Molecular Weight

206.17

AlogP

3.79

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	52348-51-3
NORMAN SUSDAT
FDA SRS	32VIS902J4
PubChem	104165
ChemSpider	93281.0

Resources

Reference

CAS NUMBER

52348-51-3

NORMAN SUSDAT

FDA SRS

32VIS902J4

PubChem

104165

ChemSpider

93281.0

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, 2,6-BIS(2-METHYLPROPYL)-

Structure

Physicochemical Descriptors

Cross References