OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 151186-19-5 | |
| Molecular weight (g/mol) | 3125.852999999991 | |
| SMILES | CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CS)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@@H]2CCCN2C(=O)[C@H](C)N=C(CN=C([C@H](CC(C)C)N=C([C@H](CCCCN)N=C([C@H](CCCCN)N=C([C@H](CCSC)N=C([C@H](CCCNC(=N)N)N=C([C@H](CC3=CNC4=CC=CC=C43)N=C([C@H](CCC(=N)O)N=C([C@H](CC5=CNC6=CC=CC=C65)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C([C@H](CS)N=C([C@H](CCCCN)N=C([C@H](CC7=CC=CC=C7)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 151186-19-5 | |
| SMILES | CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CS)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@@H]2CCCN2C(=O)[C@H](C)N=C(CN=C([C@H](CC(C)C)N=C([C@H](CCCCN)N=C([C@H](CCCCN)N=C([C@H](CCSC)N=C([C@H](CCCNC(=N)N)N=C([C@H](CC3=CNC4=CC=CC=C43)N=C([C@H](CCC(=N)O)N=C([C@H](CC5=CNC6=CC=CC=C65)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C([C@H](CS)N=C([C@H](CCCCN)N=C([C@H](CC7=CC=CC=C7)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (MODERATE reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 11.01 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 10394167734.69 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 7.67 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.15 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.32 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 9.7 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.479 (LOW reliability) | |
| Zebrafish embryo AC50 | 3274300.22 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 12.86 (LOW reliability) | |
|---|---|---|
| Water solubility | 5.8 mg/L (LOW reliability) | |
| Vapour Pressure | -5.8234 (LOW reliability) | |
| Melting Point | 240.89 °C (LOW reliability) | |
| Hydrolysis | 16.875 (LOW reliability) | |
| Henry's Law | -9.7657 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6678 log units (LOW reliability) | |
| KOC model | 5.0011 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 8225.00529692249 | |
|---|---|---|
| NumHAcceptors | 40.0 | |
| NumHDonors | 51.0 | |
| FractionCSP3 | 0.5815602836879432 | |
| NumHeteroatoms | 78.0 | |
| NumRotatableBonds | 103.0 | |
| TPSA | 1336.880000000001 | |
| MolLogP | 11.22402000000002 | |
| MolWt | 3125.852999999991 | |
| ExactMolWt | 3123.678598212005 | |
| HeavyAtomCount | 219.0 | |
| HeavyAtomMolWt | 2898.044999999996 | |
| NumAromaticRings | 6.0 | |
KRICT