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 |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |