EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80238647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80238647


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


InChI Key	VCEPSAITQNAZCU-UHFFFAOYSA-N
Smiles	C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)F)C(F)(F)F)COC(=O)C=C
InChI	InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2

InChI Key

VCEPSAITQNAZCU-UHFFFAOYSA-N

Smiles

C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)F)C(F)(F)F)COC(=O)C=C

InChI

InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2

Property Name	Value
Molecular Formula	C20H7F31O2
Molecular Weight	868.0
AlogP	10.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C20H7F31O2

Molecular Weight

868.0

AlogP

10.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	91615-22-4
NORMAN SUSDAT
PubChem	16205716
ChemSpider	17333908.0

Resources

Reference

CAS NUMBER

91615-22-4

NORMAN SUSDAT

PubChem

16205716

ChemSpider

17333908.0


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-13-METHYLTETRADECYL)ETHYL) ACRYLATE

Structure

Physicochemical Descriptors

Cross References