EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GBV8463CL4
EPA CompTox	DTXSID10887546

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GBV8463CL4

EPA CompTox

DTXSID10887546


InChI Key	AFRAWDMHCCDAIR-UHFFFAOYSA-N
Smiles	O=C1C(O)=CC(C1)CCCCCCCCCCC
InChI	InChI=1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h12,14,17H,2-11,13H2,1H3

InChI Key

AFRAWDMHCCDAIR-UHFFFAOYSA-N

Smiles

O=C1C(O)=CC(C1)CCCCCCCCCCC

InChI

InChI=1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h12,14,17H,2-11,13H2,1H3

Property Name	Value
Molecular Formula	C16H28O2
Molecular Weight	252.21
AlogP	4.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	37.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H28O2

Molecular Weight

252.21

AlogP

4.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

37.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68892-11-5
NORMAN SUSDAT
FDA SRS	GBV8463CL4
PubChem	111694

Resources

Reference

CAS NUMBER

68892-11-5

NORMAN SUSDAT

FDA SRS

GBV8463CL4

PubChem

111694

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...

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

Last update: Monday, 3 November 2025

2-HYDROXY-4-UNDECYLCYCLOPENT-2-EN-1-ONE

Structure

Physicochemical Descriptors

Cross References