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

Casrn : 111211-41-7

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

MolecularFormula : K.K.K.K.C27H18N7O16ClS5

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(cccc1)c1S([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+]

InChI : InChI=1S/C27H22ClN7O16S5.4K/c28-25-31-26(29-15-5-7-16(8-6-15)52(37,38)10-9-51-56(48,49)50)33-27(32-25)30-19-13-17(53(39,40)41)11-14-12-21(55(45,46)47)23(24(36)22(14)19)35-34-18-3-1-2-4-20(18)54(42,43)44;;;;/h1-8,11-13,36H,9-10H2,(H,39,40,41)(H,42,43,44)(H

InChIK : VKWLEXNGLGXLTA-UHFFFAOYSA-J

CanonicalSyTyLFy : b7e158b558c22478

TotalMolweight : 1048.65

Molweight : 892.256

MonoisotopicMass : 890.91021

CLogP : -7.0493

CLogS : -3.808

H Acceptors : 23

H Donors : 3

TotalSurfaceArea : 561.67

Relative PSA : 0.53763

PolarSurfaceArea : 421.75

Druglikeness : -18.348

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type; az

Shape Index : 0.44643

Molecula Flexibility : 0.47992

Molecular Complexity : 0.95672

Fragments : 5

Non HAtoms : 56

NonCHAtoms : 29

Electronegative Atoms : 29

Rotatable Bond : 14

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 5

Aromatic Atoms : 28

Sp3Atoms : 13

Symmetricatoms : 7

Aromatic Nitrogens : 3

AcidicOxygens : 4

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100-68-5	none	none	none	C7H8S	124.207	-1.735
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100-76-5	none	none	high	C7H13N	111.187	3.5517
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858
100-50-5	none	none	high	C7H10O	110.155	-9.6048
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
100-48-1	none	none	none	C6H4N2	104.112	-6.0498

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

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