Potassium sodium 7-hydroxy-8-((4-(1-(4-((4-hydroxyphenyl)azo)phenyl)cyclohexyl)phenyl)azo)naphthalene-1,3-disulphonate

CAS Number: 72828-67-2

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[O-]S(c(cc(c1c2/N=N/c3ccc(C4(CCCCC4)c(cc4)ccc4/N=N/c(cc4)ccc4O)cc3)S([O-])(=O)=O)cc1ccc2O)(=O)=O.[Na+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: low

Formula

K.C34H28N4O8S2.Na

Molecular Weight

684.748

Drug-likeness

-21.054

CAS

72828-67-2

InChI key

FTZAXOYOWGABAK-UHFFFAOYSA-L

SMILES

[O-]S(c(cc(c1c2/N=N/c3ccc(C4(CCCCC4)c(cc4)ccc4/N=N/c(cc4)ccc4O)cc3)S([O-])(=O)=O)cc1ccc2O)(=O)=O.[Na+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: low | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	72828-67-2
Molecule Name	Potassium sodium 7-hydroxy-8-((4-(1-(4-((4-hydroxyphenyl)azo)phenyl)cyclohexyl)phenyl)azo)naphthalene-1,3-disulphonate
Molecular Formula	K.C34H28N4O8S2.Na
SMILES	[O-]S(c(cc(c1c2/N=N/c3ccc(C4(CCCCC4)c(cc4)ccc4/N=N/c(cc4)ccc4O)cc3)S([O-])(=O)=O)cc1ccc2O)(=O)=O.[Na+].[K+]
InChI	InChI=1S/C34H30N4O8S2.K.Na/c39-28-15-13-27(14-16-28)36-35-25-9-5-23(6-10-25)34(18-2-1-3-19-34)24-7-11-26(12-8-24)37-38-33-30(40)17-4-22-20-29(47(41,42)43)21-31(32(22)33)48(44,45)46;;/h4-17,20-21,39-40H,1-3,18-19H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChI Key	FTZAXOYOWGABAK-UHFFFAOYSA-L
CanonicalSyTyLFy	bfadce2226f76d7c
TotalMolweight	746.836
Molecular Weight	684.748
MonoisotopicMass	684.134856
CLogP	2.7375
CLogS	-6.995
H Acceptors	12
H Donors	2
TotalSurfaceArea	483.81
Relative PSA	0.32649
PolarSurfaceArea	221.06
Drug-likeness	-21.054
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Nasty Functions	azo
Shape Index	0.52083
Molecula Flexibility	0.45448
Molecular Complexity	0.94108
Fragments	3
Non HAtoms	48
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	28
Sp3Atoms	12
Symmetricatoms	10
AcidicOxygens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
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1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
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1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
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100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
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1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
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