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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
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-69-7highnonelowC7H18SSn252.996-9.6969
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-69-6nonenonenoneC7H7N105.14-4.4598
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-83-4highnonelowC7H6O2122.123-4.1407
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-46-9nonenonenoneC7H9N107.155-2.0712
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100020-95-9highnonelowC12H17OCl212.719-11.962
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-53-8nonehighhighC7H8S124.207-6.3177
10001-13-5nonenonehighC12H22N2O210.323.9217
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-48-1nonenonenoneC6H4N2104.112-6.0498
100009-92-5nonenonenoneC20H23NO4341.4064.6216
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100020-83-5nonenonelowC7H11O3B153.972-20.814
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-57-2highlowlowC6H6OHg294.703-2.3891
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-44-7highhighnoneC7H7Cl126.586-2.365
1000-30-2nonenonehighC9H16O140.225-7.4662
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078