EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20880422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20880422


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


InChI Key	VUXJDZVQYBZCFC-UHFFFAOYSA-N
Smiles	C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1
InChI	InChI=1S/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2

InChI Key

VUXJDZVQYBZCFC-UHFFFAOYSA-N

Smiles

C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1

InChI

InChI=1S/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2

Property Name	Value
Molecular Formula	C14H5F23O1
Molecular Weight	626.0
AlogP	7.69
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	12.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C14H5F23O1

Molecular Weight

626.0

AlogP

7.69

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

12.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	47795-34-6
NORMAN SUSDAT
PubChem	4438230
ChemSpider	3637836.0

Resources

Reference

CAS NUMBER

47795-34-6

NORMAN SUSDAT

PubChem

4438230

ChemSpider

3637836.0


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).

((PERFLUORO-9-METHYLDECYL)METHYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References