EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10191812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10191812


InChI Key	BMRINMQQUFUCHR-UHFFFAOYSA-N
Smiles	CC1(C)CC(C)(C)CC(C)(O)C1
InChI	InChI=1S/C11H22O/c1-9(2)6-10(3,4)8-11(5,12)7-9/h12H,6-8H2,1-5H3

InChI Key

BMRINMQQUFUCHR-UHFFFAOYSA-N

Smiles

CC1(C)CC(C)(C)CC(C)(O)C1

InChI

InChI=1S/C11H22O/c1-9(2)6-10(3,4)8-11(5,12)7-9/h12H,6-8H2,1-5H3

Property Name	Value
Molecular Formula	C11H22O1
Molecular Weight	170.17
AlogP	2.97
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H22O1

Molecular Weight

170.17

AlogP

2.97

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	38490-33-4
NORMAN SUSDAT
PubChem	142288
ChemSpider	125519.0

Resources

Reference

CAS NUMBER

38490-33-4

NORMAN SUSDAT

PubChem

142288

ChemSpider

125519.0

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...

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

Last update: Monday, 3 November 2025

1,3,3,5,5-PENTAMETHYLCYCLOHEXANOL

Structure

Physicochemical Descriptors

Cross References