OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 584-85-0 | |
| Molecular weight (g/mol) | 240.2629999999999 | |
| SMILES | CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN | |
| Chemical Function | Antioxidant; Humectant; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 584-85-0 | |
| SMILES | CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN | |
| Chemical Function | Antioxidant; Humectant; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 5.18 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1961.06 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 91.38 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 5.31 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2208 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 11.65 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.12 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -2.124 (LOW reliability) | |
| Zebrafish embryo AC50 | 1798.92 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.26 (LOW reliability) | |
|---|---|---|
| Water solubility | 5068.7 mg/L (LOW reliability) | |
| Vapour Pressure | -10.6175 (LOW reliability) | |
| Melting Point | 226.78 °C (LOW reliability) | |
| Hydrolysis | -0.076 (LOW reliability) | |
| Henry's Law | -9.4811 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.2122 log units (LOW reliability) | |
| KOC model | 1.6004 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 378.4975032649263 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.5 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 110.24 | |
| MolLogP | -1.119199999999998 | |
| MolWt | 240.2629999999999 | |
| ExactMolWt | 240.122240372 | |
| HeavyAtomCount | 17.0 | |
| HeavyAtomMolWt | 224.135 | |
| NumAromaticRings | 1.0 | |
KRICT