Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20379361

Structure

InChI Key TYEUBAWEDRQJFN-UHFFFAOYSA-N
Smiles FC(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1
InChI
InChI=1S/C30H18F48N3O6P3/c31-7(32)19(55,56)25(67,68)13(43,44)1-82-88(83-2-14(45,46)26(69,70)20(57,58)8(33)34)79-89(84-3-15(47,48)27(71,72)21(59,60)9(35)36,85-4-16(49,50)28(73,74)22(61,62)10(37)38)81-90(80-88,86-5-17(51,52)29(75,76)23(63,64)11(39)40)87-6-18(53,54)30(77,78)24(65,66)12(41)42/h7-12H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H18F48N3O6P3
Molecular Weight 1520.96
AlogP 18.96
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 36.0
Polar Surface Area 92.46
Heavy Atoms 90.0

Cross References

Resources Reference
CAS NUMBER 16059-16-8
NORMAN SUSDAT
PubChem 2775070
ChemSpider 2055443.0