OpenMRA DB
Summary
| Substance name | [3-[[4-[(3,4-diamino-2-phenyldiazenylphenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]-trimethylazanium;chloride | |
|---|---|---|
| CAS Number | 14171-00-7 | |
| Molecular weight (g/mol) | 406.6080000000002 | |
| SMILES | CCCCCCCCCCCCNCCC(=O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Anti-static agent; Cleaning agent; Foamant; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | H319 | |
Substance information
| Substance Name | [3-[[4-[(3,4-diamino-2-phenyldiazenylphenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]-trimethylazanium;chloride | |
|---|---|---|
| CAS Number | 14171-00-7 | |
| SMILES | CCCCCCCCCCCCNCCC(=O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Anti-static agent; Cleaning agent; Foamant; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | H319 | |
| GHS descriptions | H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.07 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.8 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.7532 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.2175 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0736 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2868 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1543 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.074 (LOW reliability) | |
| Zebrafish embryo AC50 | 162.86 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.77 (LOW reliability) | |
|---|---|---|
| Water solubility | 267.25 mg/L (MODERATE reliability) | |
| Vapour Pressure | -10.4542 (LOW reliability) | |
| Melting Point | 71.27 °C (LOW reliability) | |
| Hydrolysis | -0.031 (LOW reliability) | |
| Henry's Law | -8.7842 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.3926 log units (LOW reliability) | |
| KOC model | 3.1231 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 263.4982352109088 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.9523809523809523 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 113.26 | |
| MolLogP | 2.236900000000002 | |
| MolWt | 406.6080000000002 | |
| ExactMolWt | 406.340672572 | |
| HeavyAtomCount | 28.0 | |
| HeavyAtomMolWt | 360.2400000000001 | |
| NumAromaticRings | 0.0 | |
KRICT