EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form
UNII	08CL3G94GH
EPA CompTox	DTXSID9041815

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form

UNII

08CL3G94GH

EPA CompTox

DTXSID9041815


InChI Key	BRRVXFOKWJKTGG-UHFFFAOYSA-N
Smiles	CC1CC(O)CC(C)(C)C1
InChI	InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

InChI Key

BRRVXFOKWJKTGG-UHFFFAOYSA-N

Smiles

CC1CC(O)CC(C)(C)C1

InChI

InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C9H18O1
Molecular Weight	142.14
AlogP	2.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H18O1

Molecular Weight

142.14

AlogP

2.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	116-02-9
NORMAN SUSDAT
FDA SRS	08CL3G94GH
PubChem	8298
ChemSpider	7997.0

Resources

Reference

CAS NUMBER

116-02-9

NORMAN SUSDAT

FDA SRS

08CL3G94GH

PubChem

8298

ChemSpider

7997.0

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

3,3,5-TRIMETHYLCYCLOHEXANOL

Structure

Physicochemical Descriptors

Cross References