OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 425429-22-7 | |
| Molecular weight (g/mol) | 840.1769999999999 | |
| SMILES | CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O.CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C | |
| Chemical Function | Cleaning agent; Emulsifier; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 425429-22-7 | |
| SMILES | CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O.CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C | |
| Chemical Function | Cleaning agent; Emulsifier; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Not predicted (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Active | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.07 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0003 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.48 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2166 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0519 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.04 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.693 (LOW reliability) | |
| Zebrafish embryo AC50 | 46254.95 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 11.72 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.1622 mg/L (LOW reliability) | |
| Vapour Pressure | -12.6604 (LOW reliability) | |
| Melting Point | 131.74 °C (LOW reliability) | |
| Hydrolysis | -0.031 (LOW reliability) | |
| Henry's Law | -7.5827 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6779 log units (LOW reliability) | |
| KOC model | 4.9948 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 1293.978616139107 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.8297872340425532 | |
| NumHeteroatoms | 11.0 | |
| NumRotatableBonds | 31.0 | |
| TPSA | 153.83 | |
| MolLogP | 12.76485999999998 | |
| MolWt | 840.1769999999999 | |
| ExactMolWt | 839.6040199620002 | |
| HeavyAtomCount | 58.0 | |
| HeavyAtomMolWt | 753.4890000000001 | |
| NumAromaticRings | 1.0 | |
KRICT