OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 820959-17-9 | |
| Molecular weight (g/mol) | 492.4930000000002 | |
| SMILES | CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 820959-17-9 | |
| SMILES | CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | 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 | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 5.71 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 4925.6 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3334.65 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 12.61 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2135 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.11 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.88 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.317 (LOW reliability) | |
| Zebrafish embryo AC50 | 3374.92 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.58 (LOW reliability) | |
|---|---|---|
| Water solubility | 3121.76 mg/L (LOW reliability) | |
| Vapour Pressure | -12.2995 (LOW reliability) | |
| Melting Point | 201.7 °C (LOW reliability) | |
| Hydrolysis | -0.363 (LOW reliability) | |
| Henry's Law | -10.6686 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.5808 log units (LOW reliability) | |
| KOC model | 1.9187 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 943.8652357686465 | |
|---|---|---|
| NumHAcceptors | 8.0 | |
| NumHDonors | 8.0 | |
| FractionCSP3 | 0.45 | |
| NumHeteroatoms | 15.0 | |
| NumRotatableBonds | 14.0 | |
| TPSA | 231.29 | |
| MolLogP | -3.024499999999993 | |
| MolWt | 492.4930000000002 | |
| ExactMolWt | 492.208095236 | |
| HeavyAtomCount | 35.0 | |
| HeavyAtomMolWt | 464.2690000000003 | |
| NumAromaticRings | 2.0 | |
KRICT