EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W5L6ZT39B7
EPA CompTox	DTXSID90866798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W5L6ZT39B7

EPA CompTox

DTXSID90866798


InChI Key	HMENPFAAAQWASO-UHFFFAOYSA-N
Smiles	CC(O)C(C)CC1C(C)CCCC1(C)C
InChI	InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3

InChI Key

HMENPFAAAQWASO-UHFFFAOYSA-N

Smiles

CC(O)C(C)CC1C(C)CCCC1(C)C

InChI

InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3

Property Name	Value
Molecular Formula	C14H28O1
Molecular Weight	212.21
AlogP	3.86
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H28O1

Molecular Weight

212.21

AlogP

3.86

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	60241-53-4
NORMAN SUSDAT
FDA SRS	W5L6ZT39B7
PubChem	108425
ChemSpider	97483.0

Resources

Reference

CAS NUMBER

60241-53-4

NORMAN SUSDAT

FDA SRS

W5L6ZT39B7

PubChem

108425

ChemSpider

97483.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CYCLOHEXANEPROPANOL, .ALPHA.,.BETA.,2,2,6-PENTAMETHYL-

Structure

Physicochemical Descriptors

Cross References