Organic Compounds with Cramer Classifications by In Silico Predictions
| Compound | CAS | Cramer Prediction | Cramer TTC* (ug/day) |
|---|---|---|---|
| ((E)-2-((Z)-prop-1-en-1-yl)hept-2-en-1-yl)oxy)propan-2-yl (1-oxo-1-(((E)-2-((Z)-prop-1-en-1-yl)pent-2-en-1-yl)oxy)propan-2-yl) maleate | NA | Class I | 1800 |
| (2E,9Z)-Ethyl 12-oxoctadeca-2,9-dienoate | NA | Class I | 1800 |
| (Z)-2-Hydroxyethyl 12-oxooctadec-9-enoate | NA | Class III | 90 |
| 1-((2-Ethylheptyl)oxy)-1-oxopropan-2-yl (1-((2-ethylhexyl)oxy)-1-oxopropan-2-yl) maleate | NA | Class I | 1800 |
| 1-((3-Butyl-4-methylcyclohexa-1,5-dien-1-yl)methoxy)-1-oxopropan-2-yl (1-((4-ethyl-3-methylbenzyl)oxy)-1-oxopropan-2-yl) maleate | NA | Class I | 1800 |
| 1,3-Di-tert-butylbenzene (1,3-DTBB) | 1014-60-4 | Class I | 1800 |
| 1-Oxo-1-(((2E,5E)-2-((Z)-prop-1-en-1-yl)octa-2,5-dien-1-yl)oxy)propan-2-yl (1-oxo-1-(((E)-2-((Z)-prop-1-en-1-yl)hept-2-en-1-yl)oxy)propan-2-yl) maleate | NA | Class I | 1800 |
| 2,2-(Tridecylazanediyl)diethanol | NA | Class I | 1800 |
| 2,4,8,10-Tetra-tert-butyl-6-hydroxydibenzo[d,f][1,3,2]dioxaphosphepine 6-oxide | NA | Class III | 90 |
| 2,4-Dimethyl-1-(prop-1-en-2-yl)cyclohexa-1,3-diene | NA | Class I | 1800 |
| 2,6-Di-tert-butyl-p-benzoquinone (BHT-quinone) | 719-22-2 | Class II | 540 |
| 3-(2-Hydroxyethoxy)propanoic acid | NA | Class III | 90 |
| 3,3′,5,5′-Tetrakis(tert-butyl)-2,2′-dihydroxybiphenyl, cyclic ester with [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]oxyphosphonous acid | 203255-81-6 | Class III | 90 |
| 3,4-Dimethylbenzaldehdye | 5973-71-7 | Class I | 1800 |
| 3,5-Di-tert-butyl-4-hydroxyacetophenone | 14035-33-7 | Class II | 540 |
| 3-Tert-Butyl-4-hydroxyanisole | 121-00-6 | Class I | 1800 |
| 4-(((1,3-Dihydroxypropoxy)(((4Z,6E)-7-hydroxy-4-(hydroxymethyl)-6-methylhepta-4,6-dien-1-yl)oxy)phosphoryl)oxy)-4-hydroxybutanoic acid | NA | Class III | 90 |
| 4-Ethoxy-4-isopropyl-1-methyl-cyclohexane | NA | Class III | 90 |
| 4-Ethoxy-4-isopropyl-methylcyclohex-1-ene | 54982-76-2 | Class III | 90 |
| 4-Ethyl 1-methyl 2-hexanoylsuccinate | NA | Class I | 1800 |
| 7,9-Bis(tert-butyl)-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione (BODDD)* | 82304-66-3 | Class III | 90 |
| 7-Hydroxy-4-(hydroxymethyl)-6-methylheptyl dihydrogen phosphate | NA | Class III | 90 |
| 9-Hydroxy-N-propylnonanamide | NA | Class I | 1800 |
| Bis(1-((2-ethylhexyl)oxy)-1-oxopropan-2-yl) maleate Isomers | NA | Class I | 1800 |
| Bis(2-(2-butoxyehoxy)ethyl adipate (BXA) | 141-17-3 | Class I | 1800 |
| Bis(2,4-di-tert-butylphenyl) phosphate (bDtBPP) | NA | Class I | 1800 |
| Degradation product a of CAS CAS 6683-19-8 | 6386-38-5 | Class II | 540 |
| Degradation product b of CAS 6683-19-8 | NA | Class II | 540 |
| Degradation product_c of CAS CAS 6683-19-8 | NA | Class II | 540 |
| Di-2,4-t-butyl-phenylphosphate (2,4-TBPP) | NA | Class I | 1800 |
| Diethyl 2-hexanoylsuccinate | 7598-33-6 | Class I | 1800 |
| Diethyl methyl methanetricarboxylate | NA | Class I | 1800 |
| Dihexyl maleate (Methyl maleate) | 624-48-6 | Class I | 1800 |
| Ethyl 10-oxoundecanoate | NA | Class I | 1800 |
| Fragment of CAS 203255-81-6 | NA | Class III | 90 |
| Glycerol | 56-81-5 | Class I | 1800 |
| Glycerol monoricinoleate isomers | 1323-38-2 | Class II | 540 |
| Glycol Monooleate Isomers | 25905-73-1 | Class I | 1800 |
| Monoacetin | 106-61-6 | Class I | 1800 |
| Monostearin | 123-94-4 | Class I | 1800 |
| N-Laurydiethanolamine | 1541-67-9 | Class I | 1800 |
| Octyl stearate | 109-36-4 | Class I | 1800 |
| Palmitic acid | 57-10-3 | Class I | 1800 |
| Stearic acid | 57-11-4 | Class I | 1800 |
| Triethyl methanetricarboxylate | 68922-87-2 | Class I | 1800 |
↵* Toxtree (version 2.6) showed mutagenicity alert (α,β unsaturated carbonyl) for 7,9-Bis(tert-butyl)-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione (BODDD). In consultation with an expert, the alert was contained within a ring structure that was unlikely to be mutagenic as highlighted by Ames results of two other compounds with the same substructure.