(17beta)-17-Hydroxy(1,1,2,2,6,6,7,7-~3~H_8_)androst-4-en-3-one

CAS Number: 67308-98-9

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[3H]C([3H])([C@@H]([C@H](CC1)[C@](C)(CC2)[C@H]1O)[C@H]2[C@@]1(C)C([3H])([3H])C2([3H])[3H])C([3H])([3H])C1=CC2=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C19H20O2T8

Molecular Weight

304.494

Drug-likeness

1.5613

CAS

67308-98-9

InChI key

MUMGGOZAMZWBJJ-ZODAQOPHSA-N

SMILES

[3H]C([3H])([C@@H]([C@H](CC1)[C@](C)(CC2)[C@H]1O)[C@H]2[C@@]1(C)C([3H])([3H])C2([3H])[3H])C([3H])([3H])C1=CC2=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	67308-98-9
Molecule Name	(17beta)-17-Hydroxy(1,1,2,2,6,6,7,7-~3~H_8_)androst-4-en-3-one
Molecular Formula	C19H20O2T8
SMILES	[3H]C([3H])([C@@H]([C@H](CC1)[C@](C)(CC2)[C@H]1O)[C@H]2[C@@]1(C)C([3H])([3H])C2([3H])[3H])C([3H])([3H])C1=CC2=O
InChI	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18+,19+/m1/s1/i3T2,4T2,7T2,9T2
InChI Key	MUMGGOZAMZWBJJ-ZODAQOPHSA-N
CanonicalSyTyLFy	6611f59549472d86
TotalMolweight	304.494
Molecular Weight	304.494
MonoisotopicMass	304.27473
CLogP	3.4962
CLogS	-4.061
H Acceptors	2
H Donors	1
TotalSurfaceArea	213.73
Relative PSA	0.1223
PolarSurfaceArea	37.3
Drug-likeness	1.5613
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	unwanted atom
Shape Index	0.37931
Molecula Flexibility	0.15864
Molecular Complexity	1.0262
Fragments	1
Non HAtoms	29
NonCHAtoms	10
Electronegative Atoms	2
StereoCenters	6
Rings Closures	4
Small Rings	4
Sp3Atoms	17
Symmetricatoms	4
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
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1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
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10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
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10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
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1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
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1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
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100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
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