EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60880421

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60880421


InChI Key	ZFJPGQQBBNLQOX-UHFFFAOYSA-N
Smiles	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)C1CO1
InChI	InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2

InChI Key

ZFJPGQQBBNLQOX-UHFFFAOYSA-N

Smiles

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)C1CO1

InChI

InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2

Property Name	Value
Molecular Formula	C12H5F19O1
Molecular Weight	526.0
AlogP	6.42
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	12.53
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C12H5F19O1

Molecular Weight

526.0

AlogP

6.42

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

12.53

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	41925-33-1
NORMAN SUSDAT
PubChem	2776238
ChemSpider	2056559.0

Resources

Reference

CAS NUMBER

41925-33-1

NORMAN SUSDAT

PubChem

2776238

ChemSpider

2056559.0


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).

(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-HEXADECAFLUORO-8-(TRIFLUOROMETHYL)NONYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References