Tetrapotassium 2,2'-(1,2-ethenediyl)bis{5-[(5-methyl-2-oxidophenyl)diazenyl]benzenesulfonate}

CAS Number: 196521-82-1

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Cc(cc1)cc(N=Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(N=Nc(cc(C)cc3)c3[O-])c3)c3S([O-])(=O)=O)cc2)c1[O-].[K+].[K+].[K+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.K.K.K.C28H20N4O8S2

Molecular Weight

604.619

Drug-likeness

-14.306

CAS

196521-82-1

InChI key

CDJMHKTYPDAJRJ-UHFFFAOYSA-J

SMILES

Cc(cc1)cc(N=Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(N=Nc(cc(C)cc3)c3[O-])c3)c3S([O-])(=O)=O)cc2)c1[O-].[K+].[K+].[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	196521-82-1
Molecule Name	Tetrapotassium 2,2'-(1,2-ethenediyl)bis{5-[(5-methyl-2-oxidophenyl)diazenyl]benzenesulfonate}
Molecular Formula	K.K.K.K.C28H20N4O8S2
SMILES	Cc(cc1)cc(N=Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(N=Nc(cc(C)cc3)c3[O-])c3)c3S([O-])(=O)=O)cc2)c1[O-].[K+].[K+].[K+].[K+]
InChI	InChI=1S/C28H24N4O8S2.4K/c1-17-3-11-25(33)23(13-17)31-29-21-9-7-19(27(15-21)41(35,36)37)5-6-20-8-10-22(16-28(20)42(38,39)40)30-32-24-14-18(2)4-12-26(24)34;;;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChI Key	CDJMHKTYPDAJRJ-UHFFFAOYSA-J
CanonicalSyTyLFy	811c7d9d272263d
TotalMolweight	761.011
Molecular Weight	604.619
MonoisotopicMass	604.072256
CLogP	-1.8424
CLogS	-6.044
H Acceptors	12
TotalSurfaceArea	436.88
Relative PSA	0.36697
PolarSurfaceArea	226.72
Drug-likeness	-14.306
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	azo
Shape Index	0.52381
Molecula Flexibility	0.33492
Molecular Complexity	0.88345
Fragments	5
Non HAtoms	42
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	8
Symmetricatoms	22
AcidicOxygens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ