7236-69-3

CAS Number: 7236-69-3

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COC(/[C-]=C(/C(C(OC)=O)=C(C(C(OC)=O)=C(/C(/C(OC)=O)=[C-]/C(OC)=O)C(OC)=O)C(OC)=O)\C(OC)=O)=O.[Mo]=[Mo].[CH-]1[CH-][CH-][CH-][CH-]1.[cH-]1cccc1

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: low

Formula

Mo2.C24H24O16.C5H5.C5H5

Molecular Weight

568.439

Drug-likeness

-2.1427

CAS

7236-69-3

InChI key

DDIMMTHFNVLOID-UHFFFAOYSA-N

SMILES

COC(/[C-]=C(/C(C(OC)=O)=C(C(C(OC)=O)=C(/C(/C(OC)=O)=[C-]/C(OC)=O)C(OC)=O)C(OC)=O)\C(OC)=O)=O.[Mo]=[Mo].[CH-]1[CH-][CH-][CH-][CH-]1.[cH-]1cccc1

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: low | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	7236-69-3
Molecule Name	7236-69-3
Molecular Formula	Mo2.C24H24O16.C5H5.C5H5
SMILES	COC(/[C-]=C(/C(C(OC)=O)=C(C(C(OC)=O)=C(/C(/C(OC)=O)=[C-]/C(OC)=O)C(OC)=O)C(OC)=O)\C(OC)=O)=O.[Mo]=[Mo].[CH-]1[CH-][CH-][CH-][CH-]1.[cH-]1cccc1
InChI	InChI=1S/C24H24O16.2C5H5.2Mo/c1-33-13(25)9-11(19(27)35-3)15(21(29)37-5)17(23(31)39-7)18(24(32)40-8)16(22(30)38-6)12(20(28)36-4)10-14(26)34-2;21-2-4-5-3-1;;/h1-8H3;21-5H;;/q-2;-5;-1;;
InChI Key	DDIMMTHFNVLOID-UHFFFAOYSA-N
CanonicalSyTyLFy	68b4d30de8ea98f6
TotalMolweight	890.508
Molecular Weight	568.439
MonoisotopicMass	568.10644
CLogP	-0.2018
CLogS	0.2
H Acceptors	16
TotalSurfaceArea	402.34
Relative PSA	0.45812
PolarSurfaceArea	210.4
Drug-likeness	-2.1427
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.35
Molecula Flexibility	0.72141
Molecular Complexity	0.97964
Fragments	4
Non HAtoms	40
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	19
Sp3Atoms	16
Symmetricatoms	20

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
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100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
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10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
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10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
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100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
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