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Chemical : 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, potassium salt (1:4)

Casrn : 73612-28-9

MolName : 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, potassium salt (1:4)

MolecularFormula : K.K.K.K.C28H20N9O16ClS5

Smiles : NC(Nc(cc(cc1)Nc2nc(Nc(cc3)ccc3S(CCOS([O-])(=O)=O)(=O)=O)nc(Cl)n2)c1N=Nc(c(S([O-])(=O)=O)cc1cc(S([O-])(=O)=O)c2)cc1c2S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]

InChI : InChI=1S/C28H24ClN9O16S5.4K/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,

InChIK : AHWQUULLHQVBEK-UHFFFAOYSA-J

CanonicalSyTyLFy : fd2e845f51a3a313

TotalMolweight : 1090.69

Molweight : 934.297

MonoisotopicMass : 932.932008

CLogP : -7.6224

CLogS : -4.709

H Acceptors : 25

H Donors : 4

TotalSurfaceArea : 593.05

Relative PSA : 0.55415

PolarSurfaceArea : 456.64

Druglikeness : -15.062

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type; az

Shape Index : 0.49153

Molecula Flexibility : 0.4883

Molecular Complexity : 0.95114

Fragments : 5

Non HAtoms : 59

NonCHAtoms : 31

Electronegative Atoms : 31

Rotatable Bond : 15

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 5

Aromatic Atoms : 28

Sp3Atoms : 12

Symmetricatoms : 7

Amides : 2

Aromatic Nitrogens : 3

AcidicOxygens : 4

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
100-18-5	none	none	none	C12H18	162.275	-2.5088
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100-47-0	high	none	high	C7H5N	103.124	-6.0498
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
100-41-4	high	high	high	C8H10	106.167	-2.68
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-46-9	none	none	none	C7H9N	107.155	-2.0712
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952

1 Click to Load Molecule - 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, potassium salt (1:4)
2 Click to Load Molecule - 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, potassium salt (1:4)

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Chemical : 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, potassium salt (1:4)