Tartronic acid

Details

• Internal ID: a5e3157b-cf80-4e0f-9bc4-a6726dd67ba7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-hydroxypropanedioic acid
• SMILES (Canonical): C(C(=O)O)(C(=O)O)O
• SMILES (Isomeric): C(C(=O)O)(C(=O)O)O
• InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
• InChI Key: ROBFUDYVXSDBQM-UHFFFAOYSA-N
• Popularity: 318 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄O₅
• Molecular Weight: 120.06 g/mol
• Exact Mass: 120.00587322 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.48
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 80-69-3
• 2-Hydroxymalonic acid
• Hydroxymalonic acid
• 2-Hydroxypropanedioic acid
• Tartronicacid
• Propanedioic acid, hydroxy-
• hydroxypropanedioic acid
• 2-Tartronic acid
• 2-hydroxymalonate
• MALONIC ACID, HYDROXY-
• hydroxymalonate
• CHEBI:16513
• CHEMBL1794676
• NSC-36171
• 34T0025E0L
• C3H4O5
• UNII-34T0025E0L
• hydroxymalonic'acid
• EINECS 201-301-1
• hydroxy-malonic acid
• 2-Hydroxymalonicacid
• MFCD00004237
• NSC 36171
• Tartronic acid, 8CI
• 4m6u
• HydroxymalonsA currencyure
• Triadimenol metabolite P06
• TARTRONIC ACID [MI]
• SCHEMBL15060
• Tartronic acid, >=97.0%
• DTXSID6075358
• AMY6179
• ROBFUDYVXSDBQM-UHFFFAOYSA-N
• .ALPHA.-HYDROXYMALONIC ACID
• NSC36171
• Propanedioic acid, hydroxy- (9CI)
• BDBM50038354
• AKOS001115605
• CS-W013581
• AS-14777
• FT-0600419
• EN300-18772
• C02287
• H10518
• Q425473
• J-524313
• Z90123595
• F3F5D7E2-8FF8-4206-8F30-077B0F85979B

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5220	52.20%
Caco-2	-	0.9682	96.82%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7202	72.02%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9741	97.41%
OATP1B3 inhibitior	+	0.9661	96.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9726	97.26%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9980	99.80%
CYP3A4 substrate	-	0.8438	84.38%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9695	96.95%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6296	62.96%
Carcinogenicity (trinary)	Non-required	0.7788	77.88%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.9518	95.18%
Skin irritation	+	0.5301	53.01%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8484	84.84%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9377	93.77%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.8267	82.67%
Estrogen receptor binding	-	0.8596	85.96%
Androgen receptor binding	-	0.8683	86.83%
Thyroid receptor binding	-	0.7314	73.14%
Glucocorticoid receptor binding	-	0.7928	79.28%
Aromatase binding	-	0.8682	86.82%
PPAR gamma	-	0.7186	71.86%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.6079	60.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.14%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.98%	96.09%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 45
• LOTUS: LTS0155922
• wikiData: Q425473