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67824 62 8 | Cheminformatics

Chemical : (2,2-Dibromo-1,1-diethoxyethyl)benzene

Casrn : 67824-62-8

MolName : (2,2-Dibromo-1,1-diethoxyethyl)benzene

MolecularFormula : C12H16O2Br2

Smiles : CCOC(C(Br)Br)(c1ccccc1)OCC

InChI : InChI=1S/C12H16Br2O2/c1-3-15-12(11(13)14,16-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

InChIK : ZNCMUUKZJGTXOI-UHFFFAOYSA-N

CanonicalSyTyLFy : 84e94d52781bdfc1

TotalMolweight : 352.065

Molweight : 352.065

MonoisotopicMass : 349.951702

CLogP : 3.7277

CLogS : -2.629

H Acceptors : 2

TotalSurfaceArea : 205.47

Relative PSA : 0.097338

PolarSurfaceArea : 18.46

Druglikeness : -12.992

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : sec./tert. alkyl-bromide/iodide

Shape Index : 0.5

Molecula Flexibility : 0.58673

Molecular Complexity : 0.63297

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 6

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-10-7nonehighhighC9H11NO149.192-1.8715
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-40-3nonenonehighC8H12108.183-9.1684
1000-82-4lowhighhighC2H6N2O290.08160.41759
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-53-8nonehighhighC7H8S124.207-6.3177
100-09-4nonenonenoneC8H8O3152.149-1.597
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-97-0highhighhighC6H12N4140.1891.5849
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-99-2nonenonelowC12H27Al198.328-22.009
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100008-36-4nonenonenoneC17H22O2258.36-5.6379
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-74-3highnonehighC6H13NO115.1753.7593
1000-36-8nonenonenoneC11H25O3P236.29-27.011
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000-86-8nonenonenoneC7H1296.1723-10.397
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-52-7highhighhighC7H6O106.124-4.225
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-71-0nonenonenoneC7H9N107.155-2.2725
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-49-2nonenonenoneC7H14O114.187-9.3679
100-83-4highnonelowC7H6O2122.123-4.1407
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-00-6nonenonehighC10H26OSi2218.487-62.76