Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30599058

Structure

InChI Key LWAHZPPAFSQPGA-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C30H12F51O4P/c31-7(32,10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)25(67,68)28(73,74)75)1-4-83-86(82,84-5-2-8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(63,64)26(69,70)29(76,77)78)85-6-3-9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(65,66)27(71,72)30(79,80)81/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H12F51O4P1
Molecular Weight 1435.97
AlogP 18.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 30.0
Polar Surface Area 44.76
Heavy Atoms 86.0

Cross References

Resources Reference
CAS NUMBER 149790-22-7
NORMAN SUSDAT
PubChem 19609746