Carbon dioxide

Relevant Data

Food Additives Approved in the United States

CARBON DIOXIDE [show][hide]

Mainterm CARBON DIOXIDE

Doc Type ASP

CAS number 124-38-9

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Food Additives Approved by WHO:

General Information

Chemical name	Carbon dioxide
E No.	E 290
INS.	290
CAS number	124-38-9
Group	No
Component of the group	Group I, Additives (Group I)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):

category(ies)	Individual restriction(s)/exception(s)	footnote
All categories of foods excluding foods for infants and young children, except where specifically provided for (0)(legislation:1129/2011, applicable as from 01/06/2013)	quantum satis

From webgate.ec.europa.eu

Computed Descriptors

Download SDF

2D Structure
CID	280
IUPAC Name	carbon dioxide
InChI	InChI=1S/CO2/c2-1-3
InChI Key	CURLTUGMZLYLDI-UHFFFAOYSA-N
Canonical SMILES	C(=O)=O
Molecular Formula	CO2
Wikipedia	carbon dioxide

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	44.009
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	18.3
CACTVS Substructure Key Fingerprint	A A A D c Q A 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 A A g A A A A A A A A A A A A A A C 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 = =
Topological Polar Surface Area	34.1
Monoisotopic Mass	43.99
Exact Mass	43.99
XLogP3	None
XLogP3-AA	0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	3
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+	0.9848
Human Intestinal Absorption	HIA+	0.9633
Caco-2 Permeability	Caco2+	0.6158
P-glycoprotein Substrate	Non-substrate	0.8920
P-glycoprotein Inhibitor	Non-inhibitor	0.9738
P-glycoprotein Inhibitor	Non-inhibitor	0.9868
Renal Organic Cation Transporter	Non-inhibitor	0.9365
Distribution
Subcellular localization	Mitochondria	0.6922
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8506
CYP450 2D6 Substrate	Non-substrate	0.9286
CYP450 3A4 Substrate	Non-substrate	0.8331
CYP450 1A2 Inhibitor	Non-inhibitor	0.9288
CYP450 2C9 Inhibitor	Non-inhibitor	0.9594
CYP450 2D6 Inhibitor	Non-inhibitor	0.9624
CYP450 2C19 Inhibitor	Non-inhibitor	0.9788
CYP450 3A4 Inhibitor	Non-inhibitor	0.9859
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9653
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9892
AMES Toxicity	AMES toxic	0.5357
Carcinogens	Carcinogens	0.5702
Fish Toxicity	Low FHMT	0.6476
Tetrahymena Pyriformis Toxicity	Low TPT	0.6427
Honey Bee Toxicity	High HBT	0.7579
Biodegradation	Ready biodegradable	0.9430
Acute Oral Toxicity	II	0.5595
Carcinogenicity (Three-class)	Non-required	0.7391

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.3885	LogS
Caco-2 Permeability	1.2439	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2280	LD50, mol/kg
Fish Toxicity	1.1673	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0160	pIGC50, ug/L

From admetSAR

Toxicity Profile

Route of Exposure	Inhalation ; dermal ; eye contact .
Mechanism of Toxicity	Carbon dioxide causes widespread activation of the sympathetic nervous system and an increase in the plasma concentrations of epinephrine, norepinephrine, angiotensin, and other vasoactive peptides . The response is mediated by various subcortical centers in the hypothalamus, brainstem reticular formation and medulla. These areas can be excited locally by carbon dioxide, but they also receive afferents from the carotid and aortic chemoreceptors that are sensitive to changes in carbon dioxide in the blood. The results of sympathetic nervous system activation are, in general, opposite to the local effects of carbon dioxide. The sympathetic effects consist of an increase in cardiac contractility and heart rate and vasoconstriction .
Metabolism	Carbon dioxide is transported in the blood in diverse forms: dissolved in the plasma, or linked to proteins independently of the PCO2. Carbone dioxide is transported by the hemoglobin back to the lungs, where it is exhaled .
Toxicity Values	LC50: 470 000 ppm (Inhalation, Rat)
Lethal Dose
Carcinogenicity (IARC Classification)	No indication of carcinogenicity (not listed by IARC).
Minimum Risk Level
Health Effects	Carbon dioxide poisoning (Hypercapnia) can induce increased cardiac output, an elevation in arterial blood pressure, and a propensity toward arrhythmias (L1145).
Treatment	In case of inhalation, administer 100% humidified supplemental oxygen with assisted ventilation as required. Administer a benzodiazepine IV if seizures occur. Irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes if exposure occurred through eye exposure. In case of dermal exposure, rewarming and a variety of topical treatments are indicated for frostbite injury.
Reference	Ozensoy O, Arslan O, Kockar F: Differential in vitro inhibition effects of some antibiotics on tumor associated carbonic anhydrase isozymes of hCA-IX and hCA-XII. J Enzyme Inhib Med Chem. 2008 Aug;23(4):579-85. doi: 10.1080/14756360701731957 .[18666004 ] Balasubramanian M, Moorthy PS, Neelagandan K, Ponnuswamy MN: Preliminary Crystallographic Study of Hemoglobin from Buffalo (Bubalus bubalis): A Low Oxygen Affinity Species. Protein Pept Lett. 2009;16(2):213-5.[19200047 ] Sato K, Yoshida K, Takahashi H, Ito K, Kamata M, Higuchi H, Shimizu T, Itoh K, Inoue K, Tezuka T, Suzuki T, Ohkubo T, Sugawara K, Otani K: Association between -1438G/A promoter polymorphism in the 5-HT(2A) receptor gene and fluvoxamine response in Japanese patients with major depressive disorder. Neuropsychobiology. 2002;46(3):136-40.[12422060 ]

From T3DB

Taxonomic Classification

Kingdom	Inorganic compounds
Superclass	Homogeneous non-metal compounds
Class	Other non-metal organides
Subclass	Other non-metal oxides
Intermediate Tree Nodes	Not available
Direct Parent	Other non-metal oxides
Alternative Parents	Inorganic oxides
Molecular Framework	Not available
Substituents	Other non-metal oxide - Inorganic oxide
Description	This compound belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.

From ClassyFire

Targets

Target Details

Adenylate cyclase type 2

General Function:: Protein heterodimerization activity
Specific Function:: Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642). Down-stream signaling cascades mediate changes in gene expression patterns and lead to increased IL6 production. Functions in signaling cascades downstream of the muscarinic acetylcholine receptors (By similarity).
Gene Name:: ADCY2
Uniprot ID:: Q08462
Molecular Weight:: 123602.25 Da

References

Townsend PD, Holliday PM, Fenyk S, Hess KC, Gray MA, Hodgson DR, Cann MJ: Stimulation of mammalian G-protein-responsive adenylyl cyclases by carbon dioxide. J Biol Chem. 2009 Jan 9;284(2):784-91. doi: 10.1074/jbc.M807239200. Epub 2008 Nov 13. [19008230 ]

From T3DB

Synonyms:	CARBONIC ACID ANHYDRIDE, DRY ICE (SOLID FORM)
CAS number:	124-38-9
INS:	290
Evaluation year:	1985
ADI:	NOT SPECIFIED
Meeting:	49
Specs Code:	R (1997)
Report:	TRS 733-JECFA 29/39
Tox Monograph:	NOT PREPARED
Specification:	COMPENDIUM ADDENDUM 5/FNP 52 Add.5/25 (1997); FAO JECFA Monographs 1 vol.1/301

Mainterm	CARBON DIOXIDE
Doc Type	ASP
CAS number	124-38-9