Skin / eye irritants [selection]

TerraQSAR-LOGPTM computed octanol/water partition coefficients (CLOGPs).


For other toxicity and effect values, such as mammalian (rat/mouse) intravenous LD50, mammalian (rat/mouse) oral LD50,
Daphnia magna 48-hr LC50, fish (fathead minnow) 96-hr LC50, estrogen receptor binding affinity (RBA), skin irritation potential,
use TerraQSAR-RMIV, TerraQSAR-OMAR, TerraQSAR-Daphnia, TerraQSAR-FHM, TerraQSAR-E2-RBA, or TerraQSAR-SKIN programs,


NAME CAS FORMULA MWTerraQSAR - LOGP
methoxyflurane 76-38-0 C3H4Cl2F2O 164.97
1.85
hexachlorocyclopentadiene 77-47-4 C5Cl6 272.77
5.04
mecrylate 137-05-3 C5H5NO2 111.10
1.51
dimepranol 53657-16-2 C5H13NO 103.16
0.67
isosorbide dinitrate 87-33-2 C6H8N2O8 236.14
-0.63
sulfur, trifluoro(2-methoxy-N-(2-methoxyethyl)ethanaminato-kappaN- 202289-38-1 C6H14F3NO2S 221.24
-2.90
1H,1H-heptafluorobutyl methacrylate 13695-31-3 C8H7F7O2 268.13
0.50
2-benzothiazolone, 3-methyl-, hydrazone 1128-67-2 C8H9N3S 179.24
2.02
acetamide, N-(4-aminophenyl)-, monohydrochloride 43036-07-3 C8H11ClN2O 186.64
1.34
haloprogin 777-11-7 C9H4Cl3IO 361.39
0.65
benzeneacetonitrile, 3-(trifluoromethyl)- 2338-76-3 C9H6F3N 185.15
3.60
3-phosphabicyclo[4.4.0]decane, P-chloro-5,10-dimethyl-2,4-dioxa-p-thiono- 10140-91-7 C9H16ClO2PS 254.72
3.39
dexpanthenol (R) 81-13-0 C9H19NO4 205.25
-0.07
1H-benzotriazole-1-acetic acid, ethyl ester 69218-46-8 C10H11N3O2 205.22
2.25
glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, tetrasodium salt, [dihydrate] 10378-23-1 C10H12N2Na4O8 380.17
-3.05
alpha-tetralol; 1,2,3,4-tetrahydro-1-naphthol 529-33-9 C10H12O 148.20
2.20
pentanoic acid, 4-oxo-, calcium salt 591-64-0 C10H14CaO6 270.30
0.91
1-octyne-3-ol, 4-ethyl 5877-42-9 C10H18O 154.25
1.58
6,8-carvomenthenediol, DL-(Z)- 32226-54-3 C10H18O2 170.25
2.96
zifrosilone 132236-18-1 C11H13F3OSi 246.30
3.56
amidefrine mesilate 1421-68-7 C11H20N2O6S2 340.42
0.26
sulfide, bis(4-bromophenyl) 3393-78-0 C12H8Br2S 344.08
4.44
cyclododecanone, 2-bromo- 31236-94-9 C12H21BrO 261.21
4.17
etoglucid 1954-28-5 C12H22O6 262.30
0.10
phosphinic acid, octyl-, butyl ester 63886-54-4 C12H27O2P 234.32
3.52
phenol, 2-iodo-, 3,4,5-triiodobenzoate 73986-56-8 C13H6I4O2 701.80
4.46
o-catechol, 4-(2-((3-amino-4-pyridyl)amino)ethyl)- 451-75-2 C13H15N3O2 245.28
1.16
benzenesulfinic acid, 2,2'-dithiodimethylenedi-, disodium salt, [trihydrate] 64058-58-8 C14H12Na2O4S4 418.48
3.12
2-propenamide, 3-phenyl-N-(2-pyridinyl-, monohydrochloride 63731-90-8 C14H13ClN2O 260.72
1.49
bicyclo[2.2.1]hept-5-ene, 2,3-dicarboximide, N-pentyl- 33388-72-6 C14H19NO2 233.31
3.23
tetradecylamine hydrochloride 1838-04-6 C14H32ClN 249.87
3.42
guanidine, 4,4'-methylenediphenyldi- 7773-73-1 C15H18N6 282.35
3.33
1,3-bis(2,3-epoxypropyl)-2-(2,3-epoxypropoxy)benzene 13561-08-5 C15H18O6 294.30
0.11
2-norbornanol, 3-(benzylmethylaminomethyl) 74111-27-6 C16H23NO 245.37
6.15
octoxinol; octoxynol 9002-93-1-[a] C16H26O2 250.38
3.06
civetone 542-46-1 C17H30O 250.43
4.11
phosphonic acid, (alpha-(2-diethylamino)ethyl)benzyl-, O,O-diethyl ester, hydrochloride 51713-20-3 C17H31ClNO3P 363.87
1.05
phenol, 4,4'-(2-pyridylmethylene)di- 603-41-8 C18H15NO2 277.32
2.91
butantrone 75464-11-8 C18H16O4 296.32
3.34
oxomemazine 3689-50-7 C18H22N2O2S 330.45
2.39
1H-azepine, hexahydro-1-(2-methoxy-2-phenyl-N-propylacetimidoyl)- 64058-23-7 C18H28N2O2 304.43
2.43
aluminum, dihydroxy(stearato)- 7047-84-9 C18H37AlO4 344.47
6.73
alcohols, C16-18, ethoxylated 68439-49-6 C18H38O 270.50
6.60
poly[oxy(methyl-1,2-ethanediyl)], alpha-hydro- omega-hydroxy- 25322-69-4 C18H38S 286.57
6.02
cyamemazine 3546-03-0 C19H21N3S 323.46
4.71
primene JM-T 68955-54-4 C19H41N 283.54
3.64
lignosulfonic acid 8062-15-5 C20H26O10S2 490.55
2.42
metogest; estr-4-en-3-one, 16,16-dimethyl-17-hydroxy-, (17-beta)- 52279-58-0 C20H30O2 302.46
2.70
micronomicin 52093-21-7 C20H41N5O7 463.58
-1.44
malformin A 3022-92-2 C23H39N5O5S2 529.72
-2.34
sorbitan sesquioleate 8007-43-0 C23H42O6 414.58
7.31
benzenamine, deriv. 603-47-4 C24H28ClN3 393.96
0.52
prethcamide 8015-51-8 C25H46N4O4 466.67
1.51
penoctonium bromide 17088-72-1 C26H50BrNO2 488.60
3.51
podophyllotoxin, 4,6-O-benzylidene-beta-D-glucopyranoside 16481-54-2 C28H32O13 576.55
2.01
hydrargaphen 14235-86-0 C33H24Hg2O6S2 981.86
6.18
phomopsin A 64925-80-0 C36H45ClN6O12 789.24
2.16
sorbitan trioleate 26266-58-0 C60H108O8 957.52
2.86


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