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173323 22 3 | Cheminformatics

Chemical : (2-(2-(2-((2-Bromoacetyl)amino)ethoxy)ethoxy)ethoxy)acetic acid

Casrn : 173323-22-3

MolName : (2-(2-(2-((2-Bromoacetyl)amino)ethoxy)ethoxy)ethoxy)acetic acid

MolecularFormula : C10H18NO6Br

Smiles : OC(COCCOCCOCCNC(CBr)=O)=O

InChI : InChI=1S/C10H18BrNO6/c11-7-9(13)12-1-2-16-3-4-17-5-6-18-8-10(14)15/h1-8H2,(H,12,13)(H,14,15)

InChIK : YTQSICXMSXKITM-UHFFFAOYSA-N

CanonicalSyTyLFy : b3260a63f3ce43d7

TotalMolweight : 328.158

Molweight : 328.158

MonoisotopicMass : 327.03175

CLogP : -1.1326

CLogS : -0.532

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 225.52

Relative PSA : 0.35757

PolarSurfaceArea : 94.09

Druglikeness : -17.859

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : prim. alkyl-bromide/iodide

Shape Index : 0.88889

Molecula Flexibility : 0.72027

Molecular Complexity : 0.37701

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 12

Sp3Atoms : 12

Amides : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100009-23-2nonenonehighC17H22226.362-9.7346
1000-28-8nonenonenoneC6H3OF11300.067-44.343
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000-84-6nonenonehighC4H9NO87.1215-6.3779
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-64-1highhighnoneC6H11NO113.159-6.4182
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-69-6nonenonenoneC7H7N105.14-4.4598
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-18-5nonenonenoneC12H18162.275-2.5088
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-13-0nonenonelowC8H7NO2149.149-10.212
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-39-0highhighnoneC7H7Br171.037-7.8241
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-99-2nonenonelowC12H27Al198.328-22.009
100-97-0highhighhighC6H12N4140.1891.5849
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-87-9nonenonenoneC7H1296.1723-2.6557
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100008-36-4nonenonenoneC17H22O2258.36-5.6379
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-63-0highhighnoneC6H8N2108.144-4.3224
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100012-67-7highhighhighC12H12O5236.222-19.846
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100011-01-6nonenonenoneC9H18O2158.24-2.3462