EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7UM0ILT6I7
EPA CompTox	DTXSID0052128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7UM0ILT6I7

EPA CompTox

DTXSID0052128


InChI Key	HPOHAUWWDDPHRS-UHFFFAOYNA-N
Smiles	CC(C)C1CCC(=CC1O)C
InChI	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1

InChI Key

HPOHAUWWDDPHRS-UHFFFAOYNA-N

Smiles

CC(C)C1CCC(=CC1O)C

InChI

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1

Property Name	Value
Molecular Formula	C10H18O1
Molecular Weight	154.14
AlogP	2.36
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

2.36

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	491-04-3
NORMAN SUSDAT
FDA SRS	7UM0ILT6I7
ChemSpider	9862.0

Resources

Reference

CAS NUMBER

491-04-3

NORMAN SUSDAT

FDA SRS

7UM0ILT6I7

ChemSpider

9862.0

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

6-(ISOPROPYL)-3-METHYLCYCLOHEX-2-EN-1-OL

Structure

Physicochemical Descriptors

Cross References