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56376 14 8 | Cheminformatics

Chemical : (2-Bromo-1-butoxyethyl)(tributyl)phosphanium bromide

Casrn : 56376-14-8

MolName : (2-Bromo-1-butoxyethyl)(tributyl)phosphanium bromide

MolecularFormula : C18H39OBrP.Br

Smiles : CCCCOC(CBr)[P+](CCCC)(CCCC)CCCC.[Br-]

InChI : InChI=1S/C18H39BrOP.BrH/c1-5-9-13-20-18(17-19)21(14-10-6-2,15-11-7-3)16-12-8-4;/h18H,5-17H2,1-4H3;1H/q+1;/p-1/t18-;/m0./s1

InChIK : CPKUDIOCSLPXLH-FERBBOLQSA-M

CanonicalSyTyLFy : 35a458d834dcb600

TotalMolweight : 462.289

Molweight : 382.385

MonoisotopicMass : 381.192188

CLogP : 6.5148

CLogS : -5.948

H Acceptors : 1

TotalSurfaceArea : 296.05

Relative PSA : 0.033778

PolarSurfaceArea : 9.23

Druglikeness : -29.657

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : prim. alkyl-bromide/iodide; phos

Shape Index : 0.52381

Molecula Flexibility : 0.76941

Molecular Complexity : 0.56169

Fragments : 2

Non HAtoms : 21

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 1

Rotatable Bond : 15

Sp3Atoms : 20

Symmetricatoms : 8

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-52-7highhighhighC7H6O106.124-4.225
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100020-95-9highnonelowC12H17OCl212.719-11.962
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100019-40-7nonenonenoneC14H15NO3245.277-1.947
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-91-4nonenonehighC17H25NO3291.393.3475
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000-91-5nonenonehighC5H14OSi118.251-35.679
100017-22-9highhighhighC5H8O2100.117-8.1063
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-92-5nonenonenoneC11H17N163.2631.1672
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000-63-1nonenonehighC8H18O130.23-19.78
100-13-0nonenonelowC8H7NO2149.149-10.212
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-18-5nonenonenoneC12H18162.275-2.5088
100-71-0nonenonenoneC7H9N107.155-2.2725
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-47-0highnonehighC7H5N103.124-6.0498
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-22-1highhighnoneC10H16N2164.2510.40939
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100009-23-2nonenonehighC17H22226.362-9.7346
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638