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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
100021-05-4nonenonenoneC21H28O2312.4510.95307
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-41-5nonenonelowC10H18O154.252-9.05
100033-28-1lownonehighC6H9N7179.186-2.3035
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-40-3nonenonehighC8H12108.183-9.1684
100-91-4nonenonehighC17H25NO3291.393.3475
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-62-9lownonenoneC7H7N105.14-1.1924
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-44-7highhighnoneC7H7Cl126.586-2.365
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-09-4nonenonenoneC8H8O3152.149-1.597
100-21-0highnonehighC8H6O4166.132-1.8442
100-13-0nonenonelowC8H7NO2149.149-10.212
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-78-8highlownoneC11H24N2184.326-10.254
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-66-3highnonehighC7H8O108.14-2.0846
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-83-4highnonelowC7H6O2122.123-4.1407
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-69-6nonenonenoneC7H7N105.14-4.4598
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100020-94-8highnonelowC12H17OCl212.719-11.962
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-53-8nonehighhighC7H8S124.207-6.3177
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-51-6highhighhighC7H8O108.14-2.2456
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000-82-4lowhighhighC2H6N2O290.08160.41759