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

CAS Number: 75701-37-0

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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.[Li+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.C26H18N4O8S2.Li

Molecular Weight

578.581

Drug-likeness

-16.492

CAS

75701-37-0

InChI key

MEDVKWZEKQXJGL-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.[Li+].[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	75701-37-0
Molecule Name	Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, lithium potassium salt (1:1:1)
Molecular Formula	K.C26H18N4O8S2.Li
SMILES	[O-]S(c1c(C=Cc(ccc(N=Nc(cc2)ccc2O)c2)c2S([O-])(=O)=O)ccc(N=Nc(cc2)ccc2O)c1)(=O)=O.[Li+].[K+]
InChI	InChI=1S/C26H20N4O8S2.K.Li/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	MEDVKWZEKQXJGL-UHFFFAOYSA-L
CanonicalSyTyLFy	7c93ae4913d1dcd1
TotalMolweight	624.62
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
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
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100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
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1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
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1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
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100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
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100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
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