Tartaric acid

Relevant Data

Chemical name	Tartaric acid
CAS number	133-37-9
COE number	18
JECFA number	621
Flavouring type	substances
FL No.	08.018
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	JECFA

From webgate.ec.europa.eu

2D Structure
CID	875
IUPAC Name	2,3-dihydroxybutanedioic acid
InChI	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
InChI Key	FEWJPZIEWOKRBE-UHFFFAOYSA-N
Canonical SMILES	C(C(C(=O)O)O)(C(=O)O)O
Molecular Formula	C4H6O6
Wikipedia	potassium bitartrate

From Pubchem

Property Name	Property Value
Molecular Weight	150.086
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	134.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g O 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 g A A C A A A C B S g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Q A A A A A Q A A F I A A B A A B 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 = =
Topological Polar Surface Area	115.0
Monoisotopic Mass	150.016
Exact Mass	150.016
XLogP3	None
XLogP3-AA	-1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8035
Human Intestinal Absorption	HIA-	0.5320
Caco-2 Permeability	Caco2-	0.8783
P-glycoprotein Substrate	Non-substrate	0.7685
P-glycoprotein Inhibitor	Non-inhibitor	0.9789
P-glycoprotein Inhibitor	Non-inhibitor	0.9739
Renal Organic Cation Transporter	Non-inhibitor	0.9633
Distribution
Subcellular localization	Mitochondria	0.7202
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8684
CYP450 2D6 Substrate	Non-substrate	0.9168
CYP450 3A4 Substrate	Non-substrate	0.7763
CYP450 1A2 Inhibitor	Non-inhibitor	0.9357
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9544
CYP450 2C19 Inhibitor	Non-inhibitor	0.9695
CYP450 3A4 Inhibitor	Non-inhibitor	0.8884
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9877
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9914
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9749
AMES Toxicity	Non AMES toxic	0.9289
Carcinogens	Non-carcinogens	0.6841
Fish Toxicity	High FHMT	0.5092
Tetrahymena Pyriformis Toxicity	Low TPT	0.9520
Honey Bee Toxicity	High HBT	0.6536
Biodegradation	Ready biodegradable	0.9397
Acute Oral Toxicity	III	0.8267
Carcinogenicity (Three-class)	Non-required	0.7788

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	0.4494	LogS
Caco-2 Permeability	-0.5989	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4627	LD50, mol/kg
Fish Toxicity	2.2183	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9661	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Sugar acids and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Short-chain hydroxy acids and derivatives Carboxylic acids Secondary alcohols 1,2-diols Alpha hydroxy acids and derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta-hydroxy acid - Short-chain hydroxy acid - Sugar acid - Monosaccharide - Hydroxy acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Fatty acid - Secondary alcohol - 1,2-diol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.

From ClassyFire

Synonyms:	MONOSODIUM DL-TARTRATE
Chemical Names:	DL-TARTARIC ACID; 2,3-DIHYDROXYSUCCINIC ACID; 2,3-DIHYDROBUTANEDIOIC ACID
CAS number:	133-37-9
JECFA number:	621
FEMA number:	3044
Evaluation year:	1977
ADI:	NO ADI ALLOCATED
Meeting:	21
Specs Code:	R (1983)
Report:	TRS 617-JECFA 21/13
Tox Monograph:	FAS 12-JECFA 21/9
Specification:	COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/68 (METALS LIMITS) (2004). R; FAO JECFA Monographs 1 vol.3/489

Chemical Names:	L-TARTARIC ACID, L-2,3-DIHYDROXYSUCCINIC ACID; L-2,3-DIHYDROXYBUTANEDIOIC ACID
CAS number:	87-69-4
JECFA number:	621
INS:	334
Evaluation year:	2017
ADI:	0-30 mg/kg bw
Meeting:	84
Comments:	At the 84th JECFA meeting the Committee concluded that the group ADI for L(+)-tartaric acid and its sodium, potassium, potassium sodium salts should also include metatartaric acid. As metatartaric acid undergoes enzymatic hydrolysis to tartaric acid prior to systemic absorption, the biochemical and toxicological data on tartaric acid considered at previous meetings are relevant to the safety assessment of metatartaric acid. Previously evaluated and new studies suggest no change to the group ADI previously established for L(+)-tartaric acid and its sodium, potassium and potassium–sodium salts, expressed as L(+)-tartaric acid. The Committee concluded that metatartaric acid (when used in winemaking) should be included in the group ADI of 0–30 mg/kg bw for L(+)-tartaric acid and its sodium, potassium, potassium–sodium salts, expressed as L(+)-tartaric acid.
Report:	TRS 1007-JECFA 84/43

Synonyms:	2,3-DIHYDROXYBUTANEDIOIC ACID, alpha,beta-DIHYDROXYSUCCINIC ACID
Chemical Names:	2,3-DIHYDROXYBUTANEDIOIC ACID
CAS number:	133-37-9
COE number:	18
JECFA number:	621
FEMA number:	3044
Evaluation year:	1999
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Report:	TRS 896-JECFA 53/67
Tox Monograph:	FAS 44-JECFA 53/229
Specification:	COMPENDIUM ADDENDUM 7/FNP 52 Add.7/132