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

CAS Number: 72828-67-2

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

[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

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ