OpenMRA DB
Summary
| Substance name | 4,6-dimethyl-N-[(Z)-1-(2-methylphenyl)ethylideneamino]pyrimidin-2-amine | |
|---|---|---|
| CAS Number | 79458-68-7 | |
| Molecular weight (g/mol) | 325.3870000000001 | |
| SMILES | C(CCN)CC(C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O | |
| Chemical Function | Hair waving or straightening (EPA); Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 4,6-dimethyl-N-[(Z)-1-(2-methylphenyl)ethylideneamino]pyrimidin-2-amine | |
|---|---|---|
| CAS Number | 79458-68-7 | |
| SMILES | C(CCN)CC(C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O | |
| Chemical Function | Hair waving or straightening (EPA); Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 10352.98 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 20.44 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 184.05 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2754.7 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 39.54 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.94 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 13.12 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.32 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.698 (LOW reliability) | |
| Zebrafish embryo AC50 | 1591.38 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -4.24 (LOW reliability) | |
|---|---|---|
| Water solubility | 18060.42 mg/L (LOW reliability) | |
| Vapour Pressure | -9.9698 (MODERATE reliability) | |
| Melting Point | 206 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.486 (LOW reliability) | |
| Henry's Law | -9.16 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.1235 log units (LOW reliability) | |
| KOC model | 2.1518 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 295.1601712439863 | |
|---|---|---|
| NumHAcceptors | 7.0 | |
| NumHDonors | 6.0 | |
| FractionCSP3 | 0.7272727272727273 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 10.0 | |
| TPSA | 189.96 | |
| MolLogP | -1.256599999999996 | |
| MolWt | 325.3870000000001 | |
| ExactMolWt | 325.130756456 | |
| HeavyAtomCount | 21.0 | |
| HeavyAtomMolWt | 302.203 | |
| NumAromaticRings | 0.0 | |
KRICT