EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3T046ESA4Q
EPA CompTox	DTXSID1047570

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3T046ESA4Q

EPA CompTox

DTXSID1047570


InChI Key	BRRVXFOKWJKTGG-SFYZADRCSA-N
Smiles	C[C@@H]1C[C@H](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/t7-,8+/m1/s1

InChI Key

BRRVXFOKWJKTGG-SFYZADRCSA-N

Smiles

C[C@@H]1C[C@H](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/t7-,8+/m1/s1

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	933-48-2
NORMAN SUSDAT
FDA SRS	3T046ESA4Q

Resources

Reference

CAS NUMBER

933-48-2

NORMAN SUSDAT

FDA SRS

3T046ESA4Q

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

CIS-3,5,5-TRIMETHYLCYCLOHEXANOL

Structure

Physicochemical Descriptors

Cross References