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

CAS Number: 1000-44-8
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
CC(C)(C#CC#C)Cl
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: low
Formula
C7H7Cl
Molecular Weight
126.586
Drug-likeness
-8.5908
CAS
1000-44-8
InChI key
LOPPANPTCQSIJA-UHFFFAOYSA-N
SMILES
CC(C)(C#CC#C)Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: low | Reproductive effective: low
PropertyValue
CAS Number 1000-44-8
Molecule Name 5-Chloro-5-methylhexa-1,3-diyne
Molecular Formula C7H7Cl
SMILES CC(C)(C#CC#C)Cl
InChI InChI=1S/C7H7Cl/c1-4-5-6-7(2,3)8/h1H,2-3H3
InChI Key LOPPANPTCQSIJA-UHFFFAOYSA-N
CanonicalSyTyLFy 8e440010c58fceac
TotalMolweight 126.586
Molecular Weight 126.586
MonoisotopicMass 126.023627
CLogP 2.1605
CLogS -4.273
TotalSurfaceArea 117.46
Drug-likeness -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

Related CAS

Randomized CAS records for additional exploration.

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000269-68-0nonenonenoneC14H24N4248.3730.99367 ChemrytIQ
100-01-6nonenonenoneC6H6N2O2138.126-7.2389 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
100020-34-6nonenonenoneC13H18S2238.418-0.23079 ChemrytIQ
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75 ChemrytIQ
100-46-9nonenonenoneC7H9N107.155-2.0712 ChemrytIQ
100-66-3highnonehighC7H8O108.14-2.0846 ChemrytIQ
100009-23-2nonenonehighC17H22226.362-9.7346 ChemrytIQ
100-44-7highhighnoneC7H7Cl126.586-2.365 ChemrytIQ
1000303-67-2nonenonenoneC6H8N2O124.1432.717 ChemrytIQ
1000339-33-2nonenonenoneC10H11NClF199.6550.76 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
10-13-2009nonenonenoneC15H14O5274.271-1.4702 ChemrytIQ
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856 ChemrytIQ
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975 ChemrytIQ
100-91-4nonenonehighC17H25NO3291.393.3475 ChemrytIQ
100-97-0highhighhighC6H12N4140.1891.5849 ChemrytIQ
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124 ChemrytIQ
10002-30-9nonenonenoneC12H9NOS215.2750.083087 ChemrytIQ
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216 ChemrytIQ
100005-68-3nonenonenoneC13H12O4232.234-4.9451 ChemrytIQ
100-76-5nonenonehighC7H13N111.1873.5517 ChemrytIQ
100004-92-0nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
10002-37-6nonenonenoneC9H16N2O168.239-3.8085 ChemrytIQ
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436 ChemrytIQ
1000-46-0nonenonenoneC7H18Ge174.83-4.6976 ChemrytIQ
1000171-05-0nonenonenoneC27H37O3P440.562-24.592 ChemrytIQ
100-93-6highhighhighC19H18N2O2S338.43-12.848 ChemrytIQ
100017-22-9highhighhighC5H8O2100.117-8.1063 ChemrytIQ
10001-30-6nonenonenoneC17H14O4282.294-0.8408 ChemrytIQ
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749 ChemrytIQ
100004-93-1nonehighnoneC16H11NO2249.268-1.5746 ChemrytIQ
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322 ChemrytIQ
100-69-6nonenonenoneC7H7N105.14-4.4598 ChemrytIQ
100-09-4nonenonenoneC8H8O3152.149-1.597 ChemrytIQ
1000-82-4lowhighhighC2H6N2O290.08160.41759 ChemrytIQ
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356 ChemrytIQ
100-75-4highhighhighC5H10N2O114.147-0.86877 ChemrytIQ
100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
100-90-3nonenonenoneC14H16N4O3S320.3724.7301 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866 ChemrytIQ
1000-16-4nonenonenoneC13H30NO3P279.359-34.244 ChemrytIQ
100021-46-3nonenonenoneC9H11NO2165.191-3.1955 ChemrytIQ
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793 ChemrytIQ
100008-36-4nonenonenoneC17H22O2258.36-5.6379 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
1000339-45-6nonenonehighC8H14O2F2180.193-28.199 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
100009-88-9nonenonenoneC18H45N7359.604-4.1108 ChemrytIQ
100018-96-0highhighnoneC20H39O2I438.428-31.232 ChemrytIQ
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187 ChemrytIQ