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Chemical : 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, potassium sodium salt

Casrn : 94157-80-9

MolName : 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, potassium sodium salt

MolecularFormula : K.C34H27N7O14ClS4.Na.Na

Smiles : Cc(c(Nc1nc(Nc(cc2)ccc2S(CCOS([O-])(=O)=O)(=O)=O)nc(Cl)n1)c(C)c(S([O-])(=O)=O)c1C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[Na+].[Na+].[K+]

InChI : InChI=1S/C34H30ClN7O14S4.K.2Na/c1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;/h4-11,14,38H,12-13,36H2,1-3H3,(

InChIK : QROLPAZTPZXWHY-UHFFFAOYSA-K

CanonicalSyTyLFy : fa0546ff97a0c321

TotalMolweight : 1006.42

Molweight : 921.34

MonoisotopicMass : 920.018735

CLogP : -3.3647

CLogS : -7.2

H Acceptors : 21

H Donors : 4

TotalSurfaceArea : 600.11

Relative PSA : 0.45958

PolarSurfaceArea : 383.41

Druglikeness : -13.793

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.43333

Molecula Flexibility : 0.48499

Molecular Complexity : 1.0464

Fragments : 4

Non HAtoms : 60

NonCHAtoms : 26

Electronegative Atoms : 26

Rotatable Bond : 13

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 5

Aromatic Atoms : 30

Sp3Atoms : 14

Symmetricatoms : 6

Amines : 2

Aromatic Amines : 2

Aromatic Nitrogens : 3

AcidicOxygens : 3

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100-97-0	high	high	high	C6H12N4	140.189	1.5849
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
100-18-5	none	none	none	C12H18	162.275	-2.5088
100-45-8	none	none	high	C7H9N	107.155	-10.018
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
100-74-3	high	none	high	C6H13NO	115.175	3.7593
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
100-44-7	high	high	none	C7H7Cl	126.586	-2.365
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-65-2	high	none	none	C6H7NO	109.128	-1.548
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583

1 Click to Load Molecule - 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, potassium sodium salt
2 Click to Load Molecule - 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, potassium sodium salt

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Chemical : 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, potassium sodium salt