EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VNW67P4AKE
EPA CompTox	DTXSID50239767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VNW67P4AKE

EPA CompTox

DTXSID50239767


InChI Key	GIAQITHFOGVYNA-UHFFFAOYSA-N
Smiles	CC(C)Cc1cc(C)cc(C2CCCC2)c1O
InChI	InChI=1S/C16H24O/c1-11(2)8-14-9-12(3)10-15(16(14)17)13-6-4-5-7-13/h9-11,13,17H,4-8H2,1-3H3

InChI Key

GIAQITHFOGVYNA-UHFFFAOYSA-N

Smiles

CC(C)Cc1cc(C)cc(C2CCCC2)c1O

InChI

InChI=1S/C16H24O/c1-11(2)8-14-9-12(3)10-15(16(14)17)13-6-4-5-7-13/h9-11,13,17H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C16H24O1
Molecular Weight	232.18
AlogP	4.56
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H24O1

Molecular Weight

232.18

AlogP

4.56

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93841-36-2
NORMAN SUSDAT
FDA SRS	VNW67P4AKE
PubChem	3022613
ChemSpider	2289070.0

Resources

Reference

CAS NUMBER

93841-36-2

NORMAN SUSDAT

FDA SRS

VNW67P4AKE

PubChem

3022613

ChemSpider

2289070.0

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-ISOBUTYL-P-CRESOL

Structure

Physicochemical Descriptors

Cross References