NITROCELLULOSE
General Information
| Mainterm | NITROCELLULOSE |
| CAS Reg.No.(or other ID) | 9004-70-0 |
| Regnum |
175.105 175.300 176.170 177.1200 181.30 179.45 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44135439 |
| IUPAC Name | [2,3-dinitrooxy-6-(nitrooxymethyl)-5-[3,4,5-trinitrooxy-6-(nitrooxymethyl)oxan-2-yl]oxyoxan-4-yl] nitrate;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| InChI | InChI=1S/C12H14N8O27.C12H22O11/c21-13(22)37-1-3-5(7(43-16(27)28)10(46-19(33)34)12(40-3)47-20(35)36)41-11-9(45-18(31)32)8(44-17(29)30)6(42-15(25)26)4(39-11)2-38-14(23)24;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-12H,1-2H2;3-20H,1-2H2 |
| InChI Key | OWWGYSXLINVAES-UHFFFAOYSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])OC2C(C(C(C(O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] |
| Molecular Formula | C24H36N8O38 |
| Wikipedia | 2-(hydroxymethyl)-6-[[4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol;nitric acid [2,3-dinitrooxy-6-(nitrooxymethyl)-5-[[3,4,5-trinitrooxy-6-(nitrooxymethyl)-2-oxanyl]oxy]-4-oxanyl] ester |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1044.57 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 38 |
| Rotatable Bond Count | 16 |
| Complexity | 1560.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 / g 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 k S J E g A A A A A A A A A A A A G g A E C A A A C B S w g A M A C A A A R g A B A A A A A Q A A A A A A A A A A A A A A A A A R E A I A A A A i Q A A F A A A H A A H A Y A w 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 | 658.0 |
| Monoisotopic Mass | 1044.113 |
| Exact Mass | 1044.113 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 70 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 20 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Toxicity Profile
| Route of Exposure | Oral ;inhalation |
|---|---|
| Mechanism of Toxicity | Nitrate's toxicity is a result of it's conversion to nitrite once in the body. Nitrite causes the autocatalytic oxidation of oxyhemoglobin to hydrogen peroxide and methemoglobin. This elevation of methemoglobin levels is a condition known as methemoglobinemia, and is characterized by tissue hypoxia, as methemoglobin cannot bind oxygen. |
| Metabolism | Intake of some amount of nitrates and nitrites is a normal part of the nitrogen cycle in humans. In vivo conversion of nitrates to nitrites can occur in the gastrointestional tract under the right conditions, significantly enhancing nitrates' toxic potency. The major metabolic pathway for nitrate is conversion to nitrite, and then to ammonia. Nitrites, nitrates, and their metabolites are excreted in the urine. |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | Ingested nitrate or nitrite under conditions that result in endogenous nitrosation is probably carcinogenic to humans (Group 2A). |
| Minimum Risk Level | None |
| Health Effects | Nitrate and nitrite poisoning causes methemoglobinemia. Nitrites may cause pregnancy complications and developmental effects. They may also be carcinogenic. (L1137) |
| Treatment | Methemoglobinemia can be treated with supplemental oxygen and methylene blue 1% solution administered intravenously slowly over five minutes followed by IV flush with normal saline. Methylene blue restores the iron in hemoglobin to its normal (reduced) oxygen-carrying state. |
| Reference |
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From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Glycosyl compounds |
| Direct Parent | O-glycosyl compounds |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Disaccharide - O-glycosyl compound - Oxane - Organic nitrate - Alkyl nitrate - Hemiacetal - Organic nitric acid or derivatives - Secondary alcohol - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Polyol - Oxacycle - Acetal - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic zwitterion - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic salt - Organic nitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
From ClassyFire
Targets
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name:
- HBA1
- Uniprot ID:
- P69905
- Molecular Weight:
- 15257.405 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an endogenous inhibitor of enkephalin-degrading enzymes such as DPP3, and as a selective antagonist of the P2RX3 receptor which is involved in pain signaling, these properties implicate it as a regulator of pain and inflammation.
- Gene Name:
- HBB
- Uniprot ID:
- P68871
- Molecular Weight:
- 15998.34 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name:
- HBD
- Uniprot ID:
- P02042
- Molecular Weight:
- 16055.41 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Oxygen transporter activity
- Specific Function:
- The epsilon chain is a beta-type chain of early mammalian embryonic hemoglobin.
- Gene Name:
- HBE1
- Uniprot ID:
- P02100
- Molecular Weight:
- 16202.71 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Oxygen transporter activity
- Specific Function:
- Gamma chains make up the fetal hemoglobin F, in combination with alpha chains.
- Gene Name:
- HBG1
- Uniprot ID:
- P69891
- Molecular Weight:
- 16140.37 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Gamma chains make up the fetal hemoglobin F, in combination with alpha chains.
- Specific Function:
- Heme binding
- Gene Name:
- HBG2
- Uniprot ID:
- P69892
- Molecular Weight:
- 16126.35 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
- General Function:
- Oxygen transporter activity
- Specific Function:
- The zeta chain is an alpha-type chain of mammalian embryonic hemoglobin.
- Gene Name:
- HBZ
- Uniprot ID:
- P02008
- Molecular Weight:
- 15636.845 Da
References
- Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia [18203719 ]
From T3DB