Chemical : (1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]heptane-2,3-diyl)dimethanol
Casrn : 90330-29-3 |
MolName : (1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]heptane-2,3-diyl)dimethanol |
MolecularFormula : C9H10O2Cl6 |
Smiles : OCC(C(CO)C(C(C1Cl)Cl)(C2(Cl)Cl)Cl)C12Cl |
InChI : InChI=1S/C9H10Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-6,16-17H,1-2H2 |
InChIK : JTFMEPBHFYSKBN-UHFFFAOYSA-N |
CanonicalSyTyLFy : d15ae2a4cb8fb839 |
TotalMolweight : 362.894 |
Molweight : 362.894 |
MonoisotopicMass : 359.881192 |
CLogP : 3.2067 |
CLogS : -3.824 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 200.47 |
Relative PSA : 0.13069 |
PolarSurfaceArea : 40.46 |
Druglikeness : -1.2333 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.25501 |
Molecular Complexity : 0.93648 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
2 Click to Load Molecule - (1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]heptane-2,3-diyl)dimethanol
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