Magnesium green

CAS Number: 170516-41-3

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[O-]C(CN(CC([O-])=O)c(ccc(NC(c1cc(C(OC2(c(cc(c([O-])c3)Cl)c3Oc3c4)c3cc(Cl)c4[O-])=O)c2cc1)=O)c1)c1OCC([O-])=O)=O.[K+].[K+].[K+].[K+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: none

Formula

K.K.K.K.K.C33H17N2O13Cl2

Molecular Weight

720.405

Drug-likeness

-6.94

CAS

170516-41-3

InChI key

NGCVJRFIBJVSFI-UHFFFAOYSA-I

SMILES

[O-]C(CN(CC([O-])=O)c(ccc(NC(c1cc(C(OC2(c(cc(c([O-])c3)Cl)c3Oc3c4)c3cc(Cl)c4[O-])=O)c2cc1)=O)c1)c1OCC([O-])=O)=O.[K+].[K+].[K+].[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	170516-41-3
Molecule Name	Magnesium green
Molecular Formula	K.K.K.K.K.C33H17N2O13Cl2
SMILES	[O-]C(CN(CC([O-])=O)c(ccc(NC(c1cc(C(OC2(c(cc(c([O-])c3)Cl)c3Oc3c4)c3cc(Cl)c4[O-])=O)c2cc1)=O)c1)c1OCC([O-])=O)=O.[K+].[K+].[K+].[K+].[K+]
InChI	InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/
InChI Key	NGCVJRFIBJVSFI-UHFFFAOYSA-I
CanonicalSyTyLFy	f039345032805dc5
TotalMolweight	915.895
Molecular Weight	720.405
MonoisotopicMass	719.010772
CLogP	-6.0796
CLogS	-6.634
H Acceptors	15
H Donors	1
TotalSurfaceArea	486.23
Relative PSA	0.37351
PolarSurfaceArea	243.61
Drug-likeness	-6.94
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.4
Molecula Flexibility	0.38663
Molecular Complexity	1.0276
Fragments	6
Non HAtoms	50
NonCHAtoms	17
Electronegative Atoms	17
Rotatable Bond	10
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	13
Symmetricatoms	12
Amides	1
Amines	1
Aromatic Amines	1
AcidicOxygens	3

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
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1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
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1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
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100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
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100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
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100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
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100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
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10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
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