EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XD3YT58R9H
EPA CompTox	DTXSID60197061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XD3YT58R9H

EPA CompTox

DTXSID60197061


InChI Key	QWNGCDQJLXENDZ-UHFFFAOYSA-N
Smiles	CC1=C(CO)C(C)(C)CCC1
InChI	InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3

InChI Key

QWNGCDQJLXENDZ-UHFFFAOYSA-N

Smiles

CC1=C(CO)C(C)(C)CCC1

InChI

InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H18O1
Molecular Weight	154.14
AlogP	2.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18O1

Molecular Weight

154.14

AlogP

2.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	472-20-8
NORMAN SUSDAT
FDA SRS	XD3YT58R9H
PubChem	111664
ChemSpider	100164.0

Resources

Reference

CAS NUMBER

472-20-8

NORMAN SUSDAT

FDA SRS

XD3YT58R9H

PubChem

111664

ChemSpider

100164.0

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

2,6,6-TRIMETHYLCYCLOHEXENE-1-METHANOL

Structure

Physicochemical Descriptors

Cross References