OpenMRA DB
Summary
| Substance name | 2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene | |
|---|---|---|
| CAS Number | 149128-48-3 | |
| Molecular weight (g/mol) | 563.6530000000001 | |
| SMILES | C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene | |
|---|---|---|
| CAS Number | 149128-48-3 | |
| SMILES | C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 2296.93 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 7.37 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1648.01 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 490.65 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 23.02 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.4589 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.6329 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.86 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.278 (LOW reliability) | |
| Zebrafish embryo AC50 | 1474.21 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.74 (LOW reliability) | |
|---|---|---|
| Water solubility | 1896.25 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.6609 (LOW reliability) | |
| Melting Point | 190.24 °C (LOW reliability) | |
| Hydrolysis | 0.542 (LOW reliability) | |
| Henry's Law | -10.5946 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6091 log units (LOW reliability) | |
| KOC model | 1.9197 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 744.0000000000002 | |
|---|---|---|
| NumHAcceptors | 11.0 | |
| NumHDonors | 11.0 | |
| FractionCSP3 | 0.782608695652174 | |
| NumHeteroatoms | 16.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 292.45 | |
| MolLogP | -4.650600000000006 | |
| MolWt | 563.6530000000001 | |
| ExactMolWt | 563.32787602 | |
| HeavyAtomCount | 39.0 | |
| HeavyAtomMolWt | 518.2930000000003 | |
| NumAromaticRings | 0.0 | |
KRICT