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1319 72 8 | Cheminformatics

Chemical : (2,4,5-Trichlorophenoxy)acetic acid--1-aminopropan-2-ol (1/1)

Casrn : 1319-72-8

MolName : (2,4,5-Trichlorophenoxy)acetic acid--1-aminopropan-2-ol (1/1)

MolecularFormula : C8H5O3Cl3.C3H9NO

Smiles : CC(CN)O.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O

InChI : InChI=1S/C8H5Cl3O3.C3H9NO/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-3(5)2-4/h1-2H,3H2,(H,12,13);3,5H,2,4H2,1H3/t;3-/m.0/s1

InChIK : WLTODFLUDPNNBX-HVDRVSQOSA-N

CanonicalSyTyLFy : da0acada8f10f29

TotalMolweight : 330.594

Molweight : 255.484

MonoisotopicMass : 253.930426

CLogP : 2.5376

CLogS : -3.617

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 167.38

Relative PSA : 0.21592

PolarSurfaceArea : 46.53

Druglikeness : -1.03

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : polyhalo aromatic ring

Shape Index : 0.64286

Molecula Flexibility : 0.25074

Molecular Complexity : 0.64123

Fragments : 2

Non HAtoms : 14

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-38-9nonenonehighC6H15NS133.2580.17671
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100020-95-9highnonelowC12H17OCl212.719-11.962
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000-86-8nonenonenoneC7H1296.1723-10.397
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100033-28-1lownonehighC6H9N7179.186-2.3035
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-91-4nonenonehighC17H25NO3291.393.3475
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
10002-97-8nonenonenoneC18H30O2278.4340.24997
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-57-2highlowlowC6H6OHg294.703-2.3891
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-56-1highlowlowC6H5ClHg313.149-2.3575
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-86-7nonenonenoneC10H14O150.22-2.4187
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-68-5nonenonenoneC7H8S124.207-1.735
100-40-3nonenonehighC8H12108.183-9.1684
100-45-8nonenonehighC7H9N107.155-10.018
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-53-8nonehighhighC7H8S124.207-6.3177
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683