Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, potassium sodium salt (1:1:1)

CAS Number: 75673-23-3

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[O-]S(c1c(C=Cc(ccc(N=Nc(cc2)ccc2O)c2)c2S([O-])(=O)=O)ccc(N=Nc(cc2)ccc2O)c1)(=O)=O.[Na+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.C26H18N4O8S2.Na

Molecular Weight

578.581

Drug-likeness

-16.492

CAS

75673-23-3

InChI key

GDUPSGOMYBSIGO-UHFFFAOYSA-L

SMILES

[O-]S(c1c(C=Cc(ccc(N=Nc(cc2)ccc2O)c2)c2S([O-])(=O)=O)ccc(N=Nc(cc2)ccc2O)c1)(=O)=O.[Na+].[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	75673-23-3
Molecule Name	Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, potassium sodium salt (1:1:1)
Molecular Formula	K.C26H18N4O8S2.Na
SMILES	[O-]S(c1c(C=Cc(ccc(N=Nc(cc2)ccc2O)c2)c2S([O-])(=O)=O)ccc(N=Nc(cc2)ccc2O)c1)(=O)=O.[Na+].[K+]
InChI	InChI=1S/C26H20N4O8S2.K.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChI Key	GDUPSGOMYBSIGO-UHFFFAOYSA-L
CanonicalSyTyLFy	7c93ae4913d1dcd1
TotalMolweight	640.669
Molecular Weight	578.581
MonoisotopicMass	578.056606
CLogP	0.6258
CLogS	-5.356
H Acceptors	12
H Donors	2
TotalSurfaceArea	410
Relative PSA	0.38527
PolarSurfaceArea	221.06
Drug-likeness	-16.492
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	azo
Shape Index	0.6
Molecula Flexibility	0.35013
Molecular Complexity	0.8584
Fragments	3
Non HAtoms	40
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	6
Symmetricatoms	23
AcidicOxygens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
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100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
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100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
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100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
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1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
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100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
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1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
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