OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 9014-01-1 | |
| Molecular weight (g/mol) | 989.0939999999998 | |
| SMILES | CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N | |
| Chemical Function | Chemical reaction regulator; Cleaning agent; Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H302; H315; H318; H334; H335; H400; H411 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 9014-01-1 | |
| SMILES | CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N | |
| Chemical Function | Chemical reaction regulator; Cleaning agent; Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H302; H315; H318; H334; H335; H400; H411 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 274.53 mg/kg (MODERATE reliability) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | 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 (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 11.48 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.38 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.4607 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 53.16 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6284 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3318 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.45 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.115 (LOW reliability) | |
| Zebrafish embryo AC50 | 1391.22 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -5 (LOW reliability) | |
|---|---|---|
| Water solubility | 15.14 mg/L (LOW reliability) | |
| Vapour Pressure | -11.0269 (LOW reliability) | |
| Melting Point | 173.66 °C (LOW reliability) | |
| Hydrolysis | -1.478 (LOW reliability) | |
| Henry's Law | -10.5905 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6297 log units (LOW reliability) | |
| KOC model | 3.3549 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 1946.862668070702 | |
|---|---|---|
| NumHAcceptors | 14.0 | |
| NumHDonors | 13.0 | |
| FractionCSP3 | 0.6222222222222222 | |
| NumHeteroatoms | 25.0 | |
| NumRotatableBonds | 18.0 | |
| TPSA | 408.1799999999999 | |
| MolLogP | -3.537700000000016 | |
| MolWt | 989.0939999999998 | |
| ExactMolWt | 988.4865614760001 | |
| HeavyAtomCount | 70.0 | |
| HeavyAtomMolWt | 920.5499999999997 | |
| NumAromaticRings | 1.0 | |
KRICT