Diiodoacetic acid

Details

• Internal ID: a503a5bb-170e-4c78-bf80-6e8d671b59f2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
• IUPAC Name: 2,2-diiodoacetic acid
• SMILES (Canonical): C(C(=O)O)(I)I
• SMILES (Isomeric): C(C(=O)O)(I)I
• InChI: InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChI Key: BQAMFNQVNXPFFH-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₂I₂O₂
• Molecular Weight: 311.84 g/mol
• Exact Mass: 311.81442 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 598-89-0
• 2,2-Diiodoacetic Acid
• Diiodoethanoic acid
• CHI2COOH
• SCHEMBL2437229
• DTXSID10564143
• LMFA01090136
• AKOS030255453
• HY-133659
• CS-0128485
• FT-0666876

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.6016	60.16%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7289	72.89%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9720	97.20%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9388	93.88%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9979	99.79%
CYP3A4 substrate	-	0.8400	84.00%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9428	94.28%
CYP2C9 inhibition	-	0.8961	89.61%
CYP2C19 inhibition	-	0.9513	95.13%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.7359	73.59%
CYP2C8 inhibition	-	0.9942	99.42%
CYP inhibitory promiscuity	-	0.9917	99.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7003	70.03%
Carcinogenicity (trinary)	Non-required	0.7428	74.28%
Eye corrosion	+	0.9947	99.47%
Eye irritation	+	0.9811	98.11%
Skin irritation	+	0.9316	93.16%
Skin corrosion	+	0.9744	97.44%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8861	88.61%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	-	0.5305	53.05%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5461	54.61%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5500	55.00%
Acute Oral Toxicity (c)	III	0.6741	67.41%
Estrogen receptor binding	-	0.8903	89.03%
Androgen receptor binding	-	0.9300	93.00%
Thyroid receptor binding	-	0.8659	86.59%
Glucocorticoid receptor binding	-	0.8561	85.61%
Aromatase binding	-	0.8851	88.51%
PPAR gamma	-	0.7843	78.43%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4445	44.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.87%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.84%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	80.56%	83.82%

Plants that contains it

• Ainsliaea dissecta
• Platycarphella carlinoides
• Pulicaria dysenterica
• Uncaria homomalla

Cross-Links

• PubChem: 14795000
• NPASS: NPC237348
• LOTUS: LTS0276059
• wikiData: Q69999908