PENTANEDIOIC ACID, 4-[[[1-(DIETHOXYPHOSPHINYL)-2,2-DIMETHYLPROPYL](1,1-DIMETHYLETHYL)AMINO]OXY]-2,2-DIMETHYL-, 5,5′-(1,4-BUTANEDIYL) ESTER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301101460

Structure

InChI Key KXKGMUOPRDHGAC-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)C(N(OC(CC(C)(C)C(O)=O)C(=O)OCCCCOC(=O)C(CC(C)(C)C(O)=O)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C44H86N2O16P2/c1-21-57-63(53,58-22-2)35(39(5,6)7)45(41(11,12)13)61-31(29-43(17,18)37(49)50)33(47)55-27-25-26-28-56-34(48)32(30-44(19,20)38(51)52)62-46(42(14,15)16)36(40(8,9)10)64(54,59-23-3)60-24-4/h31-32,35-36H,21-30H2,1-20H3,(H,49,50)(H,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H86N2O16P2
Molecular Weight 960.55
AlogP 9.93
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 29.0
Polar Surface Area 223.2
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 850348-10-6
NORMAN SUSDAT
PubChem 59863147
ChemSpider 103885809.0
CONTENTS