EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30983251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30983251


InChI Key	NJKIJYKRBHGRME-UHFFFAOYSA-N
Smiles	OCC1CC2C3CCC(C3)C2C1
InChI	InChI=1/C11H18O/c12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h7-12H,1-6H2

InChI Key

NJKIJYKRBHGRME-UHFFFAOYSA-N

Smiles

OCC1CC2C3CCC(C3)C2C1

InChI

InChI=1/C11H18O/c12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h7-12H,1-6H2

Property Name	Value
Molecular Formula	C11H18O
Molecular Weight	166.14
AlogP	2.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H18O

Molecular Weight

166.14

AlogP

2.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	64644-36-6
NORMAN SUSDAT
PubChem	98106

Resources

Reference

CAS NUMBER

64644-36-6

NORMAN SUSDAT

PubChem

98106

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

OCTAHYDRO-4,7-METHANO-1H-INDENE-2-METHANOL

Structure

Physicochemical Descriptors

Cross References