Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-(4-phenyl-2H-1,2,3-triazol-2-yl)-, potassium sodium salt (1:1:1)

CAS Number: 68057-99-8

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[O-]S(c1c(C=Cc(ccc(-n(nc2)nc2-c2ccccc2)c2)c2S([O-])(=O)=O)ccc(-n(nc2)nc2-c2ccccc2)c1)(=O)=O.[Na+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.C30H20N6O6S2.Na

Molecular Weight

624.657

Drug-likeness

-5.3602

CAS

68057-99-8

InChI key

ACXNMSHTEIVGRM-UHFFFAOYSA-L

SMILES

[O-]S(c1c(C=Cc(ccc(-n(nc2)nc2-c2ccccc2)c2)c2S([O-])(=O)=O)ccc(-n(nc2)nc2-c2ccccc2)c1)(=O)=O.[Na+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: low

Molecule Information
Related CAS

Property	Value
CAS Number	68057-99-8
Molecule Name	Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-(4-phenyl-2H-1,2,3-triazol-2-yl)-, potassium sodium salt (1:1:1)
Molecular Formula	K.C30H20N6O6S2.Na
SMILES	[O-]S(c1c(C=Cc(ccc(-n(nc2)nc2-c2ccccc2)c2)c2S([O-])(=O)=O)ccc(-n(nc2)nc2-c2ccccc2)c1)(=O)=O.[Na+].[K+]
InChI	InChI=1S/C30H22N6O6S2.K.Na/c37-43(38,39)29-17-25(35-31-19-27(33-35)21-7-3-1-4-8-21)15-13-23(29)11-12-24-14-16-26(18-30(24)44(40,41)42)36-32-20-28(34-36)22-9-5-2-6-10-22;;/h1-20H,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI Key	ACXNMSHTEIVGRM-UHFFFAOYSA-L
CanonicalSyTyLFy	7709802bf9cf2652
TotalMolweight	686.745
Molecular Weight	624.657
MonoisotopicMass	624.088574
CLogP	-1.113
CLogS	-3.57
H Acceptors	12
TotalSurfaceArea	444.22
Relative PSA	0.32268
PolarSurfaceArea	192.58
Drug-likeness	-5.3602
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.54545
Molecula Flexibility	0.31881
Molecular Complexity	0.90999
Fragments	3
Non HAtoms	44
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	6
Small Rings	6
Aromatic Rings	6
Aromatic Atoms	34
Sp3Atoms	4
Symmetricatoms	25
Aromatic Nitrogens	6
AcidicOxygens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
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1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
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10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
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1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
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