Nicotinic acid, magnesium salt, 1-oxide

CAS Number: 7558-87-4

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[O-]C(c1c[n+]([O-])ccc1)=O.[O-]C(c1c[n+]([O-])ccc1)=O.[Mg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.C6H4NO3.C6H4NO3

Molecular Weight

138.102

Drug-likeness

-2.9142

CAS

7558-87-4

InChI key

QJFHJTCLLCVTQX-UHFFFAOYSA-L

SMILES

[O-]C(c1c[n+]([O-])ccc1)=O.[O-]C(c1c[n+]([O-])ccc1)=O.[Mg+2]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	7558-87-4
Molecule Name	Nicotinic acid, magnesium salt, 1-oxide
Molecular Formula	Mg.C6H4NO3.C6H4NO3
SMILES	[O-]C(c1c[n+]([O-])ccc1)=O.[O-]C(c1c[n+]([O-])ccc1)=O.[Mg+2]
InChI	InChI=1S/2C6H5NO3.Mg/c28-6(9)5-2-1-3-7(10)4-5;/h21-4H,(H,8,9);/q;;+2/p-2
InChI Key	QJFHJTCLLCVTQX-UHFFFAOYSA-L
CanonicalSyTyLFy	a5c99b6e8671619c
TotalMolweight	300.509
Molecular Weight	138.102
MonoisotopicMass	138.019119
CLogP	-2.4077
CLogS	-3.218
H Acceptors	4
TotalSurfaceArea	100.59
Relative PSA	0.41336
PolarSurfaceArea	65.59
Drug-likeness	-2.9142
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecula Flexibility	0.36305
Molecular Complexity	0.6868
Fragments	3
Non HAtoms	10
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
Aromatic Nitrogens	1
AcidicOxygens	2

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ