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

CAS Number: 100021-84-9
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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

Related CAS

Randomized CAS records for additional exploration.

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907 ChemrytIQ
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
100013-07-8nonenonenoneC18H32B.Li259.263-11.013 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
100-93-6highhighhighC19H18N2O2S338.43-12.848 ChemrytIQ
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405 ChemrytIQ
10000-51-8nonenonenoneC14H15NO3245.2770.10503 ChemrytIQ
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529 ChemrytIQ
100-19-6nonenonenoneC8H7NO3165.148-7.0365 ChemrytIQ
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
100-52-7highhighhighC7H6O106.124-4.225 ChemrytIQ
100009-88-9nonenonenoneC18H45N7359.604-4.1108 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248 ChemrytIQ
1000018-39-2highhighlowC13H20N2O2S268.381.9315 ChemrytIQ
1000339-33-2nonenonenoneC10H11NClF199.6550.76 ChemrytIQ
100-75-4highhighhighC5H10N2O114.147-0.86877 ChemrytIQ
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
100-97-0highhighhighC6H12N4140.1891.5849 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
100-14-1highhighlowC7H6NO2Cl171.583-7.5061 ChemrytIQ
100-39-0highhighnoneC7H7Br171.037-7.8241 ChemrytIQ
100004-95-3nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
100-92-5nonenonenoneC11H17N163.2631.1672 ChemrytIQ
100-66-3highnonehighC7H8O108.14-2.0846 ChemrytIQ
100018-96-0highhighnoneC20H39O2I438.428-31.232 ChemrytIQ
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ
100031-88-7nonenonehighC10H30O3Si4310.689-53.619 ChemrytIQ
100-34-5nonenonenoneCl.C6H5N2105.12-4.365 ChemrytIQ
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
10003-42-6nonenonenoneC11H11NO4221.211-4.7046 ChemrytIQ
1000000-13-4highhighhighC21H28O12472.441-0.17986 ChemrytIQ
100-21-0highnonehighC8H6O4166.132-1.8442 ChemrytIQ
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545 ChemrytIQ
100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883 ChemrytIQ
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78 ChemrytIQ
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762 ChemrytIQ
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885 ChemrytIQ
1000-36-8nonenonenoneC11H25O3P236.29-27.011 ChemrytIQ
100004-94-2nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167 ChemrytIQ
1000-78-8highlownoneC11H24N2184.326-10.254 ChemrytIQ
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249 ChemrytIQ
10001-46-4nonenonenoneC9H11N3O3209.2041.9565 ChemrytIQ
1000284-53-6nonenonehighC18H36O2284.482-15.583 ChemrytIQ
100-91-4nonenonehighC17H25NO3291.393.3475 ChemrytIQ
100033-28-1lownonehighC6H9N7179.186-2.3035 ChemrytIQ
1000-50-6nonenonehighC6H15ClSi150.724-84.768 ChemrytIQ
100-07-2highhighlowC8H7O2Cl170.595-10.49 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
100-13-0nonenonelowC8H7NO2149.149-10.212 ChemrytIQ
1000-30-2nonenonehighC9H16O140.225-7.4662 ChemrytIQ