EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5380BWU79X
EPA CompTox	DTXSID4047127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5380BWU79X

EPA CompTox

DTXSID4047127


InChI Key	DCSKAMGZSIRJAQ-UHFFFAOYSA-N
Smiles	CCC(C)(C)C1CCC(=O)CC1
InChI	InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

InChI Key

DCSKAMGZSIRJAQ-UHFFFAOYSA-N

Smiles

CCC(C)(C)C1CCC(=O)CC1

InChI

InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	3.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

3.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	16587-71-6
NORMAN SUSDAT
FDA SRS	5380BWU79X
PubChem	27941
ChemSpider	25994.0

Resources

Reference

CAS NUMBER

16587-71-6

NORMAN SUSDAT

FDA SRS

5380BWU79X

PubChem

27941

ChemSpider

25994.0

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

4-(TERT-PENTYL)-CYCLOHEXANONE

Structure

Physicochemical Descriptors

Cross References