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Chemical : 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, potassium salt (1:5)

Casrn : 125830-50-4

MolName : 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, potassium salt (1:5)

MolecularFormula : K.K.K.K.K.C31H19N7O19ClS6

Smiles : [O-]S(c(cc(c1c2O)Nc3nc(Nc(cc4)ccc4S(CCOS([O-])(=O)=O)(=O)=O)nc(Cl)n3)cc1cc(S([O-])(=O)=O)c2N=Nc(ccc(c1ccc2)c2S([O-])(=O)=O)c1S([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+].[K+]

InChI : InChI=1S/C31H24ClN7O19S6.5K/c32-29-35-30(33-16-4-6-17(7-5-16)59(41,42)11-10-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)12-15-13-24(62(49,50)51)26(27(40)25(15)22)39-38-21-9-8-19-20(28(21)63(52,53)54)2-1-3-23(19)61(46,47)48;;;;;/h1-9,12-14,40H,10-11

InChIK : KLTNTXBDIFDVHI-UHFFFAOYSA-I

CanonicalSyTyLFy : 94b929eca2e070de

TotalMolweight : 1216.86

Molweight : 1021.37

MonoisotopicMass : 1019.87485

CLogP : -9.3318

CLogS : -4.02

H Acceptors : 26

H Donors : 3

TotalSurfaceArea : 632.38

Relative PSA : 0.54529

PolarSurfaceArea : 487.33

Druglikeness : -14.871

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type; az

Shape Index : 0.4375

Molecula Flexibility : 0.44849

Molecular Complexity : 1.0002

Fragments : 6

Non HAtoms : 64

NonCHAtoms : 33

Electronegative Atoms : 33

Rotatable Bond : 15

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 6

Aromatic Atoms : 32

Sp3Atoms : 15

Symmetricatoms : 8

Aromatic Nitrogens : 3

AcidicOxygens : 5

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100-99-2	none	none	low	C12H27Al	198.328	-22.009
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
1000-63-1	none	none	high	C8H18O	130.23	-19.78
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
100-51-6	high	high	high	C7H8O	108.14	-2.2456
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-71-0	none	none	none	C7H9N	107.155	-2.2725
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-38-9	none	none	high	C6H15NS	133.258	0.17671
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078

1 Click to Load Molecule - 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, potassium salt (1:5)
2 Click to Load Molecule - 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, potassium salt (1:5)

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Chemical : 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, potassium salt (1:5)