Dipentyl methylphosphonate

CAS Number: 1000-36-8
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CCCCCOP(C)(OCCCCC)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C11H25O3P
Molecular Weight
236.29
Drug-likeness
-27.011
CAS
1000-36-8
InChI key
IYWHBXSPNUEWOS-UHFFFAOYSA-N
SMILES
CCCCCOP(C)(OCCCCC)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000-36-8
Molecule Name Dipentyl methylphosphonate
Molecular Formula C11H25O3P
SMILES CCCCCOP(C)(OCCCCC)=O
InChI InChI=1S/C11H25O3P/c1-4-6-8-10-13-15(3,12)14-11-9-7-5-2/h4-11H2,1-3H3
InChI Key IYWHBXSPNUEWOS-UHFFFAOYSA-N
CanonicalSyTyLFy e3d7254f975b6e48
TotalMolweight 236.29
Molecular Weight 236.29
MonoisotopicMass 236.154132
CLogP 3.043
CLogS -2.927
H Acceptors 3
TotalSurfaceArea 204.13
Relative PSA 0.18136
PolarSurfaceArea 45.34
Drug-likeness -27.011
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.86667
Molecula Flexibility 0.70137
Molecular Complexity 0.38686
Fragments 1
Non HAtoms 15
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 10
Sp3Atoms 14
Symmetricatoms 6

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