Bicillin-3
CAS Number: 8067-92-3
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CCN(CC)CCOC(c(cc1)ccc1N)=O.CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: none
Formula
K.C16H18N2O4S.C16H18N2O4S.C16H18N2O4S.C16H17N2O4S.C13H20N2O2.C16H20N2
Molecular Weight
334.395
Drug-likeness
10.726
CAS
8067-92-3
InChI key
UWGHBOXQOJIGDX-RTQUPSBOSA-M
SMILES
CCN(CC)CCOC(c(cc1)ccc1N)=O.CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 8067-92-3 |
| Molecule Name | Bicillin-3 |
| Molecular Formula | K.C16H18N2O4S.C16H18N2O4S.C16H18N2O4S.C16H17N2O4S.C13H20N2O2.C16H20N2 |
| SMILES | CCN(CC)CCOC(c(cc1)ccc1N)=O.CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2 |
| InChI | InChI=1S/4C16H18N2O4S.C16H20N2.C13H20N2O2.K/c4*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h4*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22 |
| InChI Key | UWGHBOXQOJIGDX-RTQUPSBOSA-M |
| CanonicalSyTyLFy | 55fed5799c1274b0 |
| TotalMolweight | 1852.33 |
| Molecular Weight | 334.395 |
| MonoisotopicMass | 334.098728 |
| CLogP | 1.5375 |
| CLogS | -2.037 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 231.3 |
| Relative PSA | 0.36628 |
| PolarSurfaceArea | 112.01 |
| Drug-likeness | 10.726 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.56522 |
| Molecula Flexibility | 0.40953 |
| Molecular Complexity | 0.88404 |
| Fragments | 7 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |