Litalgin

CAS Number: 80186-93-2

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CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.CN(C)CCOC(C(c1ccccc1)(c1ccccc1)O)=O.COC(c(cccc1)c1C(c(cc1)ccc1OCCN1CCCCC1)=O)=O.[Na+].Cl.Cl

Molecule Information

Mutagenic: high Tumorigenic: low Irritant: low

Formula

HCl.HCl.C13H16N3O4S.Na.C22H25NO4.C18H21NO3

Molecular Weight

367.443

Drug-likeness

-4.6342

CAS

80186-93-2

InChI key

PHGXEEJLYUGZLR-UHFFFAOYSA-M

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.CN(C)CCOC(C(c1ccccc1)(c1ccccc1)O)=O.COC(c(cccc1)c1C(c(cc1)ccc1OCCN1CCCCC1)=O)=O.[Na+].Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

low

Handling Watch

Irritant: low | Reproductive effective: low

Molecule Information
Related CAS

Property	Value
CAS Number	80186-93-2
Molecule Name	Litalgin
Molecular Formula	HCl.HCl.C13H16N3O4S.Na.C22H25NO4.C18H21NO3
SMILES	CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.CN(C)CCOC(C(c1ccccc1)(c1ccccc1)O)=O.COC(c(cccc1)c1C(c(cc1)ccc1OCCN1CCCCC1)=O)=O.[Na+].Cl.Cl
InChI	InChI=1S/C22H25NO4.C18H21NO3.C13H17N3O4S.2ClH.Na/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;1-19(2)13-14-22-17(20)18(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;
InChI Key	PHGXEEJLYUGZLR-UHFFFAOYSA-M
CanonicalSyTyLFy	d836ef00bcc8b59f
TotalMolweight	1073.08
Molecular Weight	367.443
MonoisotopicMass	367.178359
CLogP	3.4654
CLogS	-4.254
H Acceptors	5
TotalSurfaceArea	293.9
Relative PSA	0.16887
PolarSurfaceArea	55.84
Drug-likeness	-4.6342
Mutagenic	high
Tumorigenic	low
Reproductive Effective	low
Irritant	low
Shape Index	0.62963
Molecula Flexibility	0.55047
Molecular Complexity	0.76455
Fragments	6
Non HAtoms	27
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	11
Symmetricatoms	4
Amines	1
AlkylAmines	1
BasicNitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
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