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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
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-62-9lownonenoneC7H7N105.14-1.1924
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-68-5nonenonenoneC7H8S124.207-1.735
100-83-4highnonelowC7H6O2122.123-4.1407
100-44-7highhighnoneC7H7Cl126.586-2.365
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-21-0highnonehighC8H6O4166.132-1.8442
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-49-2nonenonenoneC7H14O114.187-9.3679
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000000-13-4highhighhighC21H28O12472.441-0.17986
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-51-6highhighhighC7H8O108.14-2.2456
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-40-3nonenonehighC8H12108.183-9.1684
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-47-0highnonehighC7H5N103.124-6.0498
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-73-2highnonenoneC6H8O2112.128-6.3422
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
10-31-2001nonenonenoneC21H28NO6P421.428-10.542