Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

1000 44 8 | Cheminformatics

Chemical : 5-Chloro-5-methylhexa-1,3-diyne

Casrn : 1000-44-8

MolName : 5-Chloro-5-methylhexa-1,3-diyne

MolecularFormula : C7H7Cl

Smiles : CC(C)(C#CC#C)Cl

InChI : InChI=1S/C7H7Cl/c1-4-5-6-7(2,3)8/h1H,2-3H3

InChIK : LOPPANPTCQSIJA-UHFFFAOYSA-N

CanonicalSyTyLFy : 8e440010c58fceac

TotalMolweight : 126.586

Molweight : 126.586

MonoisotopicMass : 126.023627

CLogP : 2.1605

CLogS : -4.273

TotalSurfaceArea : 117.46

Druglikeness : -8.5908

Mutagenic : high

Tumorigenic : high

Reproductive Effective : low

Irritant : low

Nasty Functions : allyl/benzyl chloride

Shape Index : 0.75

Molecular Complexity : 0.59725

Fragments : 1

Non HAtoms : 8

NonCHAtoms : 1

Electronegative Atoms : 1

Sp3Atoms : 3

Symmetricatoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100-71-0nonenonenoneC7H9N107.155-2.2725
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-97-0highhighhighC6H12N4140.1891.5849
10001-13-5nonenonehighC12H22N2O210.323.9217
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-73-2highnonenoneC6H8O2112.128-6.3422
100-46-9nonenonenoneC7H9N107.155-2.0712
100033-28-1lownonehighC6H9N7179.186-2.3035
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-50-5nonenonehighC7H10O110.155-9.6048
100-92-5nonenonenoneC11H17N163.2631.1672
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100012-67-7highhighhighC12H12O5236.222-19.846
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-38-9nonenonehighC6H15NS133.2580.17671
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-66-3highnonehighC7H8O108.14-2.0846
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
017257-81-7nonenonenoneC6H10O2114.1430.9106
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100017-22-9highhighhighC5H8O2100.117-8.1063
100-53-8nonehighhighC7H8S124.207-6.3177
100-64-1highhighnoneC6H11NO113.159-6.4182
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-52-7highhighhighC7H6O106.124-4.225
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-49-2nonenonenoneC7H14O114.187-9.3679
100005-12-7nonenonelowC11H10NCl191.662.2675
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000269-68-0nonenonenoneC14H24N4248.3730.99367