1,4-Naphthalenedione, 2,3,6,7-tetrabromo-5,8-dihydroxy-

Formula:C10H2O4Br4 CAS:100012-49-5 ChemrytIQ

PropertyValue
Casrn100012-49-5
MolName1,4-Naphthalenedione, 2,3,6,7-tetrabromo-5,8-dihydroxy-
MolecularFormulaC10H2O4Br4
SmilesOc(c(C(C(Br)=C1Br)=O)c(c(O)c2Br)C1=O)c2Br
InChIInChI=1S/C10H2Br4O4/c11-3-5(13)9(17)2-1(7(3)15)8(16)4(12)6(14)10(2)18/h15,17H
InChIKGMOAIZMCKUEIOE-UHFFFAOYSA-N
CanonicalSyTyLFy250b58cf1f3e4f08
TotalMolweight505.738
Molweight505.738
MonoisotopicMass501.668654
CLogP3.299
CLogS-5.584
H Acceptors4
H Donors2
TotalSurfaceArea205.4
Relative PSA0.25453
PolarSurfaceArea74.6
Druglikeness-8.4981
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions1,2-dihalo-alkene; 2-halo-enone;
Shape Index0.44444
Molecula Flexibility0.12931
Molecular Complexity0.89531
Fragments1
Non HAtoms18
NonCHAtoms8
Electronegative Atoms8
Rings Closures2
Small Rings2
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms2
Symmetricatoms9
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
100-39-0highhighnoneC7H7Br171.037-7.8241 ChemrytIQ
100019-40-7nonenonenoneC14H15NO3245.277-1.947 ChemrytIQ
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100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883 ChemrytIQ
100-47-0highnonehighC7H5N103.124-6.0498 ChemrytIQ
100031-76-3nonenonenoneC30H44NO8P577.652-46.719 ChemrytIQ
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187 ChemrytIQ
10001-52-2highhighnoneC11H10N6O3S306.3056.7202 ChemrytIQ
10-00-4nonenonenoneC28H34O8498.57-4.8409 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
1000171-05-0nonenonenoneC27H37O3P440.562-24.592 ChemrytIQ
1000-22-2lowhighlowC6H14O2FPS200.213-11.052 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975 ChemrytIQ
1000269-66-8nonenonenoneC12H20N4220.3190.5423 ChemrytIQ
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449 ChemrytIQ
10002-37-6nonenonenoneC9H16N2O168.239-3.8085 ChemrytIQ
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
100-25-4nonenonenoneC6H4N2O4168.108-7.74 ChemrytIQ
10003-42-6nonenonenoneC11H11NO4221.211-4.7046 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
100-07-2highhighlowC8H7O2Cl170.595-10.49 ChemrytIQ
100009-23-2nonenonehighC17H22226.362-9.7346 ChemrytIQ
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142 ChemrytIQ
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100-19-6nonenonenoneC8H7NO3165.148-7.0365 ChemrytIQ
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749 ChemrytIQ
100010-02-4nonenonenoneC14H23NO221.343-6.1109 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
1000269-67-9nonenonenoneC13H22N4234.3460.99367 ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354 ChemrytIQ
100-92-5nonenonenoneC11H17N163.2631.1672 ChemrytIQ
100010-00-2nonenonenoneC20H23NO5357.405-3.7157 ChemrytIQ
10001-30-6nonenonenoneC17H14O4282.294-0.8408 ChemrytIQ
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916 ChemrytIQ
100-52-7highhighhighC7H6O106.124-4.225 ChemrytIQ
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712 ChemrytIQ
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100-29-8nonenonenoneC8H9NO3167.163-8.928 ChemrytIQ
10003-69-7nonenonenoneC10H14O8S4390.4770.2775 ChemrytIQ
1000198-80-0nonenonenoneC11H14NF179.237-0.04876 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
100031-88-7nonenonehighC10H30O3Si4310.689-53.619 ChemrytIQ
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
100-79-8nonelownoneC6H12O3132.158-9.8672 ChemrytIQ
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574 ChemrytIQ
100-61-8highnonenoneC7H9N107.155-0.23765 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
100-11-8lowhighnoneC7H6NO2Br216.034-13.162 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874 ChemrytIQ
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653 ChemrytIQ