BORIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BORIC ACID |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 10043-35-3 |
| Regnum |
175.105 178.2010 176.180 181.30 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7628 |
| IUPAC Name | boric acid |
| InChI | InChI=1S/BH3O3/c2-1(3)4/h2-4H |
| InChI Key | KGBXLFKZBHKPEV-UHFFFAOYSA-N |
| Canonical SMILES | B(O)(O)O |
| Molecular Formula | H3BO3 |
| Wikipedia | borate ion |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 61.831 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 8.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q I A M 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 I A A A A C 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 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 | 60.7 |
| Monoisotopic Mass | 62.018 |
| Exact Mass | 62.018 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9045 |
| Human Intestinal Absorption | HIA+ | 0.7927 |
| Caco-2 Permeability | Caco2- | 0.7089 |
| P-glycoprotein Substrate | Non-substrate | 0.8617 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9733 |
| Non-inhibitor | 0.9936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9439 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6958 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7926 |
| CYP450 2D6 Substrate | Non-substrate | 0.8459 |
| CYP450 3A4 Substrate | Non-substrate | 0.7754 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9210 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9703 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9682 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8358 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.8348 |
| Carcinogens | Carcinogens | 0.6573 |
| Fish Toxicity | Low FHMT | 0.7539 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7035 |
| Honey Bee Toxicity | High HBT | 0.7213 |
| Biodegradation | Not ready biodegradable | 0.6937 |
| Acute Oral Toxicity | III | 0.6566 |
| Carcinogenicity (Three-class) | Non-required | 0.5392 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6748 | LogS |
| Caco-2 Permeability | -0.0168 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7564 | LD50, mol/kg |
| Fish Toxicity | 2.1581 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8109 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Miscellaneous mixed metal/non-metals |
| Subclass | Miscellaneous metallic oxoanionic compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Miscellaneous borates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Borate - Inorganic salt - Inorganic metalloid salt |
| Description | This compound belongs to the class of inorganic compounds known as miscellaneous borates. These are inorganic compounds in which the largest metallic oxoanion is borate, to which either no atom or a non metal atom is bonded. |
From ClassyFire
Targets
- General Function:
- Transferase activity
- Specific Function:
- Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
- Gene Name:
- CD38
- Uniprot ID:
- P28907
- Molecular Weight:
- 34328.145 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Interleukin-8 receptor binding
- Specific Function:
- IL-8 is a chemotactic factor that attracts neutrophils, basophils, and T-cells, but not monocytes. It is also involved in neutrophil activation. It is released from several cell types in response to an inflammatory stimulus. IL-8(6-77) has a 5-10-fold higher activity on neutrophil activation, IL-8(5-77) has increased activity on neutrophil activation and IL-8(7-77) has a higher affinity to receptors CXCR1 and CXCR2 as compared to IL-8(1-77), respectively.
- Gene Name:
- CXCL8
- Uniprot ID:
- P10145
- Molecular Weight:
- 11097.98 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- Gene Name:
- CCL2
- Uniprot ID:
- P13500
- Molecular Weight:
- 11024.87 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Receptor tyrosine kinase binding ligands of the EGF family and activating several signaling cascades to convert extracellular cues into appropriate cellular responses. Known ligands include EGF, TGFA/TGF-alpha, amphiregulin, epigen/EPGN, BTC/betacellulin, epiregulin/EREG and HBEGF/heparin-binding EGF. Ligand binding triggers receptor homo- and/or heterodimerization and autophosphorylation on key cytoplasmic residues. The phosphorylated receptor recruits adapter proteins like GRB2 which in turn activates complex downstream signaling cascades. Activates at least 4 major downstream signaling cascades including the RAS-RAF-MEK-ERK, PI3 kinase-AKT, PLCgamma-PKC and STATs modules. May also activate the NF-kappa-B signaling cascade. Also directly phosphorylates other proteins like RGS16, activating its GTPase activity and probably coupling the EGF receptor signaling to the G protein-coupled receptor signaling. Also phosphorylates MUC1 and increases its interaction with SRC and CTNNB1/beta-catenin.Isoform 2 may act as an antagonist of EGF action.
- Gene Name:
- EGFR
- Uniprot ID:
- P00533
- Molecular Weight:
- 134276.185 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB