OpenMRA DB
Summary
| Substance name | 3-(16-methylheptadec-1-enyl)oxolane-2,5-dione | |
|---|---|---|
| CAS Number | 56353-15-2 | |
| Molecular weight (g/mol) | 268.273 | |
| SMILES | CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 3-(16-methylheptadec-1-enyl)oxolane-2,5-dione | |
|---|---|---|
| CAS Number | 56353-15-2 | |
| SMILES | CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (MODERATE 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 | 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 (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.39 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1633.06 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 116.62 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 7.85 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2512 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 13.02 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.9864 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.295 (LOW reliability) | |
| Zebrafish embryo AC50 | 1518.78 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -1.87 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 6638.13 mg/L (LOW reliability) | |
| Vapour Pressure | -12.5444 (LOW reliability) | |
| Melting Point | 228.54 °C (LOW reliability) | |
| Hydrolysis | -1.027 (LOW reliability) | |
| Henry's Law | -10.0483 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4022 log units (LOW reliability) | |
| KOC model | 1.9306 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 416.9006043573299 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.4545454545454545 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 124.18 | |
| MolLogP | -0.9521999999999988 | |
| MolWt | 268.273 | |
| ExactMolWt | 268.117154992 | |
| HeavyAtomCount | 19.0 | |
| HeavyAtomMolWt | 252.145 | |
| NumAromaticRings | 1.0 | |
KRICT