3-Hydroxybenzoate

Details

• Internal ID: 414764d5-56b6-4b22-ae72-9c815c6104f3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 3-carboxyphenolate
• SMILES (Canonical): C1=CC(=CC(=C1)[O-])C(=O)O
• SMILES (Isomeric): C1=CC(=CC(=C1)[O-])C(=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
• InChI Key: IJFXRHURBJZNAO-UHFFFAOYSA-M
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₅O₃-
• Molecular Weight: 137.11 g/mol
• Exact Mass: 137.023869017 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Benzoic acid, 3-hydroxy-, ion(1-)
• 10476-50-3
• 3-carboxyphenolate
• CHEBI:16193
• DTXSID501299499
• Q27098580

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.8077	80.77%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.9000	90.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9627	96.27%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9732	97.32%
P-glycoprotein inhibitior	-	0.9870	98.70%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.8037	80.37%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8921	89.21%
CYP3A4 inhibition	-	0.9603	96.03%
CYP2C9 inhibition	-	0.9841	98.41%
CYP2C19 inhibition	-	0.9671	96.71%
CYP2D6 inhibition	-	0.9658	96.58%
CYP1A2 inhibition	-	0.9315	93.15%
CYP2C8 inhibition	-	0.8531	85.31%
CYP inhibitory promiscuity	-	0.9808	98.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5978	59.78%
Carcinogenicity (trinary)	Non-required	0.6285	62.85%
Eye corrosion	+	0.7929	79.29%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9501	95.01%
Skin corrosion	-	0.7862	78.62%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8857	88.57%
Micronuclear	-	0.5186	51.86%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5154	51.54%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4735	47.35%
Acute Oral Toxicity (c)	III	0.6631	66.31%
Estrogen receptor binding	-	0.9390	93.90%
Androgen receptor binding	-	0.8198	81.98%
Thyroid receptor binding	-	0.8431	84.31%
Glucocorticoid receptor binding	-	0.9115	91.15%
Aromatase binding	-	0.8705	87.05%
PPAR gamma	-	0.6407	64.07%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8490	84.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.20%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.09%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.26%	98.75%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.03%	95.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.33%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.19%	100.00%

Plants that contains it

• Artemisia anomala
• Equisetum hyemale
• Gastrodia elata
• Typha domingensis
• Urtica dioica

Cross-Links

• PubChem: 54675842
• NPASS: NPC187911