5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt

CAS Number: 54077-86-0

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[O-]S(Oc(c1ccccc11)c(cc(c2c3Nc(c(Cl)cc(c4c(c5ccccc55)OS([O-])(=O)=O)c5OS([O-])(=O)=O)c4N2)Cl)c3c1OS([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.K.K.K.C28H12N2O16Cl2S4

Molecular Weight

831.571

Drug-likeness

-5.6325

CAS

54077-86-0

InChI key

XRXUZVMKPYEWDV-UHFFFAOYSA-J

SMILES

[O-]S(Oc(c1ccccc11)c(cc(c2c3Nc(c(Cl)cc(c4c(c5ccccc55)OS([O-])(=O)=O)c5OS([O-])(=O)=O)c4N2)Cl)c3c1OS([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	54077-86-0
Molecule Name	5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt
Molecular Formula	K.K.K.K.C28H12N2O16Cl2S4
SMILES	[O-]S(Oc(c1ccccc11)c(cc(c2c3Nc(c(Cl)cc(c4c(c5ccccc55)OS([O-])(=O)=O)c5OS([O-])(=O)=O)c4N2)Cl)c3c1OS([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+]
InChI	InChI=1S/C28H16Cl2N2O16S4.4K/c29-17-9-15-19(27(47-51(39,40)41)13-7-3-1-5-11(13)25(15)45-49(33,34)35)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(46-50(36,37)38)12-6-2-4-8-14(12)28(20)48-52(42,43)44;;;;/h1-10,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,4
InChI Key	XRXUZVMKPYEWDV-UHFFFAOYSA-J
CanonicalSyTyLFy	b146a9c590478357
TotalMolweight	987.963
Molecular Weight	831.571
MonoisotopicMass	829.844672
CLogP	-3.7712
CLogS	-7.694
H Acceptors	18
H Donors	2
TotalSurfaceArea	496.12
Relative PSA	0.47239
PolarSurfaceArea	323.3
Drug-likeness	-5.6325
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.30769
Molecula Flexibility	0.23886
Molecular Complexity	1.0778
Fragments	5
Non HAtoms	52
NonCHAtoms	24
Electronegative Atoms	24
Rotatable Bond	8
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	28
Sp3Atoms	14
Symmetricatoms	28
Amines	2
Aromatic Amines	2
AcidicOxygens	4

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
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100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
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1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
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