EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P57D6EGA5T
EPA CompTox	DTXSID60204183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P57D6EGA5T

EPA CompTox

DTXSID60204183


InChI Key	IBAJWKQKPIIFQU-UHFFFAOYSA-N
Smiles	COC(C)(C)C1CCCCC1
InChI	InChI=1S/C10H20O/c1-10(2,11-3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChI Key

IBAJWKQKPIIFQU-UHFFFAOYSA-N

Smiles

COC(C)(C)C1CCCCC1

InChI

InChI=1S/C10H20O/c1-10(2,11-3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C10H20O1
Molecular Weight	156.15
AlogP	2.99
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H20O1

Molecular Weight

156.15

AlogP

2.99

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	55660-98-5
NORMAN SUSDAT
FDA SRS	P57D6EGA5T
PubChem	3016984
ChemSpider	2284816.0

Resources

Reference

CAS NUMBER

55660-98-5

NORMAN SUSDAT

FDA SRS

P57D6EGA5T

PubChem

3016984

ChemSpider

2284816.0

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

1-(1-METHOXY-1-METHYLETHYL)CYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References