Sulphuric acid
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
| Chemical name | Sulphuric acid |
| E No. | E 513 |
| INS. | 513 |
| CAS number | 7664-93-9 |
| Group | No |
| Component of the group |
Group I, Additives (Group I) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1118 |
| IUPAC Name | sulfuric acid |
| InChI | InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) |
| InChI Key | QAOWNCQODCNURD-UHFFFAOYSA-N |
| Canonical SMILES | OS(=O)(=O)O |
| Molecular Formula | H2SO4 |
| Wikipedia | sulfuric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.072 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 81.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A O A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C A A A A A A A A A A A A A A A A I A A A A A A A D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 83.0 |
| Monoisotopic Mass | 97.967 |
| Exact Mass | 97.967 |
| XLogP3 | None |
| XLogP3-AA | -1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9359 |
| Human Intestinal Absorption | HIA- | 0.5000 |
| Caco-2 Permeability | Caco2- | 0.6921 |
| P-glycoprotein Substrate | Non-substrate | 0.8768 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9362 |
| Non-inhibitor | 0.9920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9532 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5505 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8323 |
| CYP450 2D6 Substrate | Non-substrate | 0.8280 |
| CYP450 3A4 Substrate | Non-substrate | 0.7365 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8890 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8605 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9232 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8812 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9901 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9832 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8806 |
| Non-inhibitor | 0.9272 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.8357 |
| Fish Toxicity | Low FHMT | 0.5566 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8415 |
| Honey Bee Toxicity | High HBT | 0.7369 |
| Biodegradation | Not ready biodegradable | 0.5815 |
| Acute Oral Toxicity | III | 0.7802 |
| Carcinogenicity (Three-class) | Non-required | 0.7149 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5241 | LogS |
| Caco-2 Permeability | -0.5001 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6922 | LD50, mol/kg |
| Fish Toxicity | 1.9731 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1877 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Inhalation; Ingestion; Dermal; Eyes |
|---|---|
| Mechanism of Toxicity | Many strong acids cause tissue burns through the denaturation of proteins and partial hydrolysis of proteins. Most proteins denature at pH values of less than 3-4. The large-scale denaturation of proteins, de-esterification of lipids and subsequent desiccation of tissues leads to chemical burns. Symptoms include itching, bleaching or darkening of skin or tissues, blistering and burning sensations. More specifically, sulfuric acid readily decomposes proteins and lipids through amide hydrolysis and ester hydrolysis upon contact with living tissues. In addition, it exhibits a strong dehydrating property on carbohydrates, liberating extra heat and causing secondary thermal burns. The strong oxidizing property may also extend its corrosiveness on the tissue. Because of such reasons, damage posed by sulfuric acid is potentially more severe than that caused by other comparable strong acids, such as hydrochloric acid and nitric acid. |
| Metabolism | |
| Toxicity Values | LD50: 2140 mg/kg (Oral, rat); LC50: 25 mg/m3 (Inhalation, rat) |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | Occupational exposures to strong inorganic acid mists containing sulfuric acid are carcinogenic to humans (Group 1). |
| Minimum Risk Level | The limit of exposure of sulfuric acid is fixed at 1 mg/m3. |
| Health Effects | Sulfuric acid at a high concentration can cause very serious damage upon contact, as it not only causes chemical burns via hydrolysis, but also secondary thermal burns via dehydration. It burns the cornea and can lead to permanent blindness if splashed onto eyes. Accordingly, it rapidly attacks the cornea and can induce permanent blindness if splashed onto eyes. If ingested, it damages internal organs irreversibly and may even be fatal. Inhalation of sulfuric acid spray mist may produce severe irritation of respiratory tract, characterized by coughing, choking, or shortness of breath. Sulfuric acid is also a known carcinogen. Sulfuric acid may be toxic to kidneys, lungs, heart, cardiovascular system, upper respiratory tract, eyes and teeth. |
| Treatment | The mainstay of treatment of any acid burn is copious irrigation with large amounts of tap water. To be most effective, treatment should be started immediately after exposure, preferably before arrival in the emergency department. Remove any contaminated clothing. Do not attempt to neutralize the burn with weak reciprocal chemicals (i.e. alkali for acid burns), because the heat generated from the chemical reaction may cause severe thermal injury. |
| Reference |
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From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal sulfates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal sulfates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal sulfate - Sulfuric acid - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. |
From ClassyFire