EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B3QU3533W8
EPA CompTox	DTXSID8047424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B3QU3533W8

EPA CompTox

DTXSID8047424


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


InChI Key	UOBQDYFTAJKQAL-UHFFFAOYSA-N
Smiles	O=C1CCCCC1C2CCCCC2
InChI	InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2

InChI Key

UOBQDYFTAJKQAL-UHFFFAOYSA-N

Smiles

O=C1CCCCC1C2CCCCC2

InChI

InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2

Property Name	Value
Molecular Formula	C12H20O1
Molecular Weight	180.15
AlogP	3.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H20O1

Molecular Weight

180.15

AlogP

3.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	90-42-6
NORMAN SUSDAT
FDA SRS	B3QU3533W8
PubChem	7016
ChemSpider	6749.0

Resources

Reference

CAS NUMBER

90-42-6

NORMAN SUSDAT

FDA SRS

B3QU3533W8

PubChem

7016

ChemSpider

6749.0


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).

1,1'-BI(CYCLOHEXYL)-2-ONE

Structure

Physicochemical Descriptors

Cross References