EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FVT3MMR75H
EPA CompTox	DTXSID70239961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FVT3MMR75H

EPA CompTox

DTXSID70239961


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	SGSKWKGPQDARMQ-UHFFFAOYSA-N
Smiles	COC(C)(C)C1CCCCCC1
InChI	InChI=1S/C11H22O/c1-11(2,12-3)10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3

InChI Key

SGSKWKGPQDARMQ-UHFFFAOYSA-N

Smiles

COC(C)(C)C1CCCCCC1

InChI

InChI=1S/C11H22O/c1-11(2,12-3)10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C11H22O1
Molecular Weight	170.17
AlogP	3.38
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H22O1

Molecular Weight

170.17

AlogP

3.38

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	93963-41-8
NORMAN SUSDAT
FDA SRS	FVT3MMR75H
PubChem	3023091
ChemSpider	2289395.0

Resources

Reference

CAS NUMBER

93963-41-8

NORMAN SUSDAT

FDA SRS

FVT3MMR75H

PubChem

3023091

ChemSpider

2289395.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1-METHOXY-1-METHYLETHYL)CYCLOHEPTANE

Structure

Physicochemical Descriptors

Cross References