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
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	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
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ