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197630 75 4 | Cheminformatics

Chemical : (2,4-Dicarboxybutyl)(hydroxymethyl)oxophosphanium

Casrn : 197630-75-4

MolName : (2,4-Dicarboxybutyl)(hydroxymethyl)oxophosphanium

MolecularFormula : C7H12O6P

Smiles : OC[P+](CC(CCC(O)=O)C(O)=O)=O

InChI : InChI=1S/C7H13O6P/c8-4-14(13)3-5(7(11)12)1-2-6(9)10/h5,8,14H,1-4H2,(H,9,10)(H,11,12)/q+1

InChIK : RLGJYVXKPBSHGK-UHFFFAOYSA-N

CanonicalSyTyLFy : 53f491fa195a0b47

TotalMolweight : 223.14

Molweight : 223.14

MonoisotopicMass : 223.037152

CLogP : -1.3165

CLogS : -1.643

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 148.63

Relative PSA : 0.52762

PolarSurfaceArea : 111.9

Druglikeness : -16.137

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : formaldehyde aduct; phosphonium

Shape Index : 0.64286

Molecula Flexibility : 0.83265

Molecular Complexity : 0.60182

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 2

Rotatable Bond : 7

Sp3Atoms : 9

AcidicOxygens : 2

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100007-62-3nonenonehighC8H13NO139.197-8.1398
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-61-8highnonenoneC7H9N107.155-0.23765
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-76-5nonenonehighC7H13N111.1873.5517
100033-28-1lownonehighC6H9N7179.186-2.3035
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-13-0nonenonelowC8H7NO2149.149-10.212
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-28-7highlowlowC7H4N2O3164.12-21.552
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-41-4highhighhighC8H10106.167-2.68
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100020-95-9highnonelowC12H17OCl212.719-11.962
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100012-67-7highhighhighC12H12O5236.222-19.846
100-64-1highhighnoneC6H11NO113.159-6.4182
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100017-22-9highhighhighC5H8O2100.117-8.1063
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-74-3highnonehighC6H13NO115.1753.7593
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10-00-4nonenonenoneC28H34O8498.57-4.8409