Stearic acid, compound with ethane-1,2-diamine phosphate

CAS Number: 100021-84-9
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CCCCCCCCCCCCCCCCCC(O)=O.NCCN.OP(O)(O)=O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
H3O4P.C18H36O2.C2H8N2
Molecular Weight
284.482
Drug-likeness
-25.216
CAS
100021-84-9
InChI key
YVVCEMHZXXJLOI-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCC(O)=O.NCCN.OP(O)(O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100021-84-9
Molecule Name Stearic acid, compound with ethane-1,2-diamine phosphate
Molecular Formula H3O4P.C18H36O2.C2H8N2
SMILES CCCCCCCCCCCCCCCCCC(O)=O.NCCN.OP(O)(O)=O
InChI InChI=1S/C18H36O2.C2H8N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-5(2,3)4/h2-17H2,1H3,(H,19,20);1-4H2;(H3,1,2,3,4)
InChI Key YVVCEMHZXXJLOI-UHFFFAOYSA-N
CanonicalSyTyLFy 6bd9b1bd2a5ceb1f
TotalMolweight 442.575
Molecular Weight 284.482
MonoisotopicMass 284.27153
CLogP 6.9713
CLogS -4.779
H Acceptors 2
H Donors 1
TotalSurfaceArea 270.02
Relative PSA 0.096808
PolarSurfaceArea 37.3
Drug-likeness -25.216
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant high
Shape Index 0.95
Molecula Flexibility 0.51952
Molecular Complexity 0.37701
Fragments 3
Non HAtoms 20
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 16
Sp3Atoms 18
AcidicOxygens 1

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