(17??)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate

CAS Number: 120623-45-2

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C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O[Si](C)(C)C)[C@H]2OC(C(C(C(F)(F)F)(F)F)(F)F)=O

Molecule Information

Mutagenic: high Tumorigenic: low Irritant: high

Formula

C25H31O3F7Si

Molecular Weight

540.59

Drug-likeness

-148.81

CAS

120623-45-2

InChI key

SKCZEAZINGMGHC-QWPXSNKBSA-N

SMILES

C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O[Si](C)(C)C)[C@H]2OC(C(C(C(F)(F)F)(F)F)(F)F)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

low

Handling Watch

Irritant: high | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	120623-45-2
Molecule Name	(17??)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate
Molecular Formula	C25H31O3F7Si
SMILES	C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O[Si](C)(C)C)[C@H]2OC(C(C(C(F)(F)F)(F)F)(F)F)=O
InChI	InChI=1S/C25H31F7O3Si/c1-22-12-11-17-16-8-6-15(35-36(2,3)4)13-14(16)5-7-18(17)19(22)9-10-20(22)34-21(33)23(26,27)24(28,29)25(30,31)32/h6,8,13,17-20H,5,7,9-12H2,1-4H3/t17-,18+,19+,20-,22+/m1/s1
InChI Key	SKCZEAZINGMGHC-QWPXSNKBSA-N
CanonicalSyTyLFy	a1463459ff44f779
TotalMolweight	540.59
Molecular Weight	540.59
MonoisotopicMass	540.193068
CLogP	8.4577
CLogS	-8.14
H Acceptors	3
TotalSurfaceArea	351.7
Relative PSA	0.093944
PolarSurfaceArea	35.53
Drug-likeness	-148.81
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Shape Index	0.5
Molecula Flexibility	0.35404
Molecular Complexity	0.94147
Fragments	1
Non HAtoms	36
NonCHAtoms	11
Electronegative Atoms	10
StereoCenters	5
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	20
Symmetricatoms	6
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
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100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
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100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
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