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88648 60 6 | Cheminformatics

Chemical : (2-Bromo-1-hydroxyethyl)[(butan-2-yl)oxy]oxophosphanium

Casrn : 88648-60-6

MolName : (2-Bromo-1-hydroxyethyl)[(butan-2-yl)oxy]oxophosphanium

MolecularFormula : C6H13O3BrP

Smiles : CCC(C)O[P+](C(CBr)O)=O

InChI : InChI=1S/C6H14BrO3P/c1-3-5(2)10-11(9)6(8)4-7/h5-6,8,11H,3-4H2,1-2H3/q+1

InChIK : KFPUXHMEWNUMNW-UHFFFAOYSA-N

CanonicalSyTyLFy : 4b78c3ef77c12668

TotalMolweight : 244.044

Molweight : 244.044

MonoisotopicMass : 242.978568

CLogP : 0.979

CLogS : -2.285

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 138.56

Relative PSA : 0.26083

PolarSurfaceArea : 46.53

Druglikeness : -14.965

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

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

Shape Index : 0.72727

Molecula Flexibility : 0.8556

Molecular Complexity : 0.55452

Fragments : 1

Non HAtoms : 11

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 3

Rotatable Bond : 5

Sp3Atoms : 9

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-71-0nonenonenoneC7H9N107.155-2.2725
100-52-7highhighhighC7H6O106.124-4.225
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100007-62-3nonenonehighC8H13NO139.197-8.1398
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000-41-5nonenonelowC10H18O154.252-9.05
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000284-53-6nonenonehighC18H36O2284.482-15.583
10002-97-8nonenonenoneC18H30O2278.4340.24997
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-45-8nonenonehighC7H9N107.155-10.018
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000-78-8highlownoneC11H24N2184.326-10.254
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100020-95-9highnonelowC12H17OCl212.719-11.962
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000303-67-2nonenonenoneC6H8N2O124.1432.717