Benzenesulfonic acid, 2,5-bis[[4-[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-, potassium salt (1:3)
CAS Number: 67875-09-6
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CC(C(C1=O)N=Nc(cc2)ccc2C(Nc(cc2)cc(S([O-])(=O)=O)c2NC(c(cc2)ccc2N=NC(C(C)=NN2c(cc3)ccc3S([O-])(=O)=O)C2=O)=O)=O)=NN1c(cc1)ccc1S([O-])(=O)=O.[K+].[K+].[K+]
Molecule Information
Mutagenic: low Tumorigenic: high Irritant: high
Formula
K.K.K.C40H29N10O13S3
Molecular Weight
953.925
Drug-likeness
-17.043
CAS
67875-09-6
InChI key
OPLVQYDZWCACHA-UHFFFAOYSA-K
SMILES
CC(C(C1=O)N=Nc(cc2)ccc2C(Nc(cc2)cc(S([O-])(=O)=O)c2NC(c(cc2)ccc2N=NC(C(C)=NN2c(cc3)ccc3S([O-])(=O)=O)C2=O)=O)=O)=NN1c(cc1)ccc1S([O-])(=O)=O.[K+].[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
low
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 67875-09-6 |
| Molecule Name | Benzenesulfonic acid, 2,5-bis[[4-[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-, potassium salt (1:3) |
| Molecular Formula | K.K.K.C40H29N10O13S3 |
| SMILES | CC(C(C1=O)N=Nc(cc2)ccc2C(Nc(cc2)cc(S([O-])(=O)=O)c2NC(c(cc2)ccc2N=NC(C(C)=NN2c(cc3)ccc3S([O-])(=O)=O)C2=O)=O)=O)=NN1c(cc1)ccc1S([O-])(=O)=O.[K+].[K+].[K+] |
| InChI | InChI=1S/C40H32N10O13S3.3K/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60;;;/h3-21,35-36H,1 |
| InChI Key | OPLVQYDZWCACHA-UHFFFAOYSA-K |
| CanonicalSyTyLFy | 49a4d8834dee617 |
| TotalMolweight | 1071.22 |
| Molecular Weight | 953.925 |
| MonoisotopicMass | 953.10777 |
| CLogP | -3.5415 |
| CLogS | -4.754 |
| H Acceptors | 23 |
| H Donors | 2 |
| TotalSurfaceArea | 649.65 |
| Relative PSA | 0.43072 |
| PolarSurfaceArea | 369.72 |
| Drug-likeness | -17.043 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.57576 |
| Molecula Flexibility | 0.46151 |
| Molecular Complexity | 0.95865 |
| Fragments | 4 |
| Non HAtoms | 66 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| StereoCenters | 2 |
| Rotatable Bond | 13 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 10 |
| Symmetricatoms | 11 |
| Amides | 2 |
| AcidicOxygens | 3 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |