EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80880463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80880463


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


InChI Key	FPGGDOYJDKTVNV-UHFFFAOYSA-N
Smiles	C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F
InChI	InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

InChI Key

FPGGDOYJDKTVNV-UHFFFAOYSA-N

Smiles

C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F

InChI

InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

Property Name	Value
Molecular Formula	C18H5F31O1
Molecular Weight	825.98
AlogP	10.23
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	14.0
Polar Surface Area	12.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C18H5F31O1

Molecular Weight

825.98

AlogP

10.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

14.0

Polar Surface Area

12.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	54009-77-7
NORMAN SUSDAT
PubChem	103864
ChemSpider	93773.0

Resources

Reference

CAS NUMBER

54009-77-7

NORMAN SUSDAT

PubChem

103864

ChemSpider

93773.0


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).

(1H,1H-PERFLUORO-14-METHYLPENTADECYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References