Phenol, p-nitro-, magnesium salt

CAS Number: 64047-81-0

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[O-]c(cc1)ccc1[N+]([O-])=O.[O-]c(cc1)ccc1[N+]([O-])=O.[Mg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.C6H4NO3.C6H4NO3

Molecular Weight

138.102

Drug-likeness

-7.5665

CAS

64047-81-0

InChI key

RMTLGSJOIWKFEM-UHFFFAOYSA-L

SMILES

[O-]c(cc1)ccc1[N+]([O-])=O.[O-]c(cc1)ccc1[N+]([O-])=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	64047-81-0
Molecule Name	Phenol, p-nitro-, magnesium salt
Molecular Formula	Mg.C6H4NO3.C6H4NO3
SMILES	[O-]c(cc1)ccc1[N+]([O-])=O.[O-]c(cc1)ccc1[N+]([O-])=O.[Mg+2]
InChI	InChI=1S/2C6H5NO3.Mg/c28-6-3-1-5(2-4-6)7(9)10;/h21-4,8H;/q;;+2/p-2
InChI Key	RMTLGSJOIWKFEM-UHFFFAOYSA-L
CanonicalSyTyLFy	edb73813fc8201b1
TotalMolweight	300.509
Molecular Weight	138.102
MonoisotopicMass	138.019119
CLogP	-1.1857
CLogS	-1.78
H Acceptors	4
TotalSurfaceArea	104.46
Relative PSA	0.42791
PolarSurfaceArea	68.88
Drug-likeness	-7.5665
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.7
Molecula Flexibility	0.33711
Molecular Complexity	0.57807
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
Symmetricatoms	2
AcidicOxygens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ