Chemical : 1,4-Benzenedisulfonic acid, 2-((4-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-, potassium sodium salt
Casrn : 118578-13-5 |
MolName : 1,4-Benzenedisulfonic acid, 2-((4-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-, potassium sodium salt |
MolecularFormula : K.K.C30H22N11O13ClS4.Na.Na |
Smiles : Cc(cc(c(C)c1)/N=N/c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)c1/N=N/c(ccc(Nc1nc(Cl)nc(Nc(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)n1)c1)c1NC(N)=O.[Na+].[Na+].[K+].[K+] |
InChI : InChI=1S/C30H26ClN11O13S4.2K.2Na/c1-14-10-21(41-42-24-13-18(57(47,48)49)5-8-26(24)59(53,54)55)15(2)9-20(14)40-39-19-6-3-16(11-22(19)34-28(32)43)33-29-36-27(31)37-30(38-29)35-23-12-17(56(44,45)46)4-7-25(23)58(50,51)52;;;;/h3-13H,1-2H3,(H3,32,34,43)(H,44,45 |
InChIK : HDMFHIXWWSRBFH-UHFFFAOYSA-J |
CanonicalSyTyLFy : 196f20c93266655d |
TotalMolweight : 1032.46 |
Molweight : 908.286 |
MonoisotopicMass : 906.996991 |
CLogP : -5.1136 |
CLogS : -5.893 |
H Acceptors : 24 |
H Donors : 4 |
TotalSurfaceArea : 599.65 |
Relative PSA : 0.5221 |
PolarSurfaceArea : 429.61 |
Druglikeness : -17.136 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.45763 |
Molecula Flexibility : 0.43761 |
Molecular Complexity : 0.94967 |
Fragments : 5 |
Non HAtoms : 59 |
NonCHAtoms : 29 |
Electronegative Atoms : 29 |
Rotatable Bond : 13 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 3 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
2 Click to Load Molecule - 1,4-Benzenedisulfonic acid, 2-((4-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-, potassium sodium salt
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