Salicyluric Acid

Details

• Internal ID: e353db12-33ee-45e8-be7f-2a1bc976bf9c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids
• IUPAC Name: 2-[(2-hydroxybenzoyl)amino]acetic acid
• InChI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
• InChI Key: ONJSZLXSECQROL-UHFFFAOYSA-N
• Popularity: 264 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NO₄
• Molecular Weight: 195.17 g/mol
• Exact Mass: 195.05315777 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 487-54-7
• 2-Hydroxyhippuric acid
• Salicylurate
• N-Salicyloylglycine
• o-Hydroxyhippuric acid
• Salicyloylglycine
• Glycine, N-(2-hydroxybenzoyl)-
• N-(2-Hydroxybenzoyl)glycine
• 2-hydroxy hippuric acid
• 2-(2-hydroxybenzamido)acetic acid
• N-o-Hydroxybenzoylglycine
• 2-Hydroxybenzoylglycine
• HIPPURIC ACID, o-HYDROXY-
• NSC-87566
• 2-[(2-hydroxybenzoyl)amino]acetic acid
• (2-Hydroxybenzoyl)glycine
• 2-[(2-hydroxyphenyl)formamido]acetic acid
• N-(2-Hydroxybenzoyl)-glycine
• NSC 524135
• NSC87566
• ortho-Hydroxyhippuric acid
• [(2-Hydroxybenzoyl)amino]acetic acid
• CHEMBL586
• 5BR3P7J05U
• CHEBI:9008
• Salicyluric Acid (50-80-%)
• ((2-hydroxybenzoyl)amino)acetic acid
• NSC-524135
• o-Hydroxyhippurate
• 2-Hydroxyhippurate
• WLN: QV1MVR BQ
• ortho-Hydroxyhippurate
• o-hydroxy-hippuric acid
• Glycine, N-salicyloyl-
• 2-Hydroxybenzoylaminoacetic acid
• EINECS 207-661-6
• NSC 87566
• BRN 2213833
• UNII-5BR3P7J05U
• Salicylursaure
• o-hydroxy-Hippurate
• 2-hydroxybenzoylaminoacetate
• Hippuric acid, 2-hydroxy-
• NCIStruc1_000217
• NCIStruc2_000217
• Oprea1_189845
• Oprea1_844373
• 4-10-00-00172 (Beilstein Handbook Reference)
• SCHEMBL570541
• (2-hydroxybenzamido)acetic acid
• [(2-Hydroxybenzoyl)amino]acetate
• 2-(2-hydroxybenzamido)aceticacid
• DTXSID70197592
• NCI87566
• BDBM50328021
• CCG-36270
• MFCD00002695
• NCGC00013916
• NSC524135
• (2-Hydroxy-benzoylamino)-acetic acid
• (2-hydroxybenzoyl amino)-acetic acid
• (2-hydroxy-benzoyl amino)-acetic acid
• AKOS000126862
• PS-5117
• NCGC00013916-02
• NCGC00097025-01
• NCI60_041936
• o-Hydroxyhippuric acid, analytical standard
• HY-113295
• 2-Hydroxyhippuric acid (BZ(2-OH)-Gly-OH)
• CS-0059539
• FT-0612609
• C07588
• EN300-252801
• J-006172
• Q2214314
• 4DD455E5-CFA8-4AFD-B0A3-267800311FA5
• InChI=1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8084	80.84%
Caco-2	+	0.6504	65.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7070	70.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9589	95.89%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9540	95.40%
P-glycoprotein inhibitior	-	0.9912	99.12%
P-glycoprotein substrate	-	0.9113	91.13%
CYP3A4 substrate	-	0.7479	74.79%
CYP2C9 substrate	-	0.6667	66.67%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.9714	97.14%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.9323	93.23%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	+	0.5567	55.67%
CYP2C8 inhibition	-	0.9076	90.76%
CYP inhibitory promiscuity	-	0.9862	98.62%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8421	84.21%
Carcinogenicity (trinary)	Non-required	0.7680	76.80%
Eye corrosion	-	0.9935	99.35%
Eye irritation	+	0.9856	98.56%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9345	93.45%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8097	80.97%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7918	79.18%
Acute Oral Toxicity (c)	III	0.7865	78.65%
Estrogen receptor binding	-	0.8863	88.63%
Androgen receptor binding	-	0.7568	75.68%
Thyroid receptor binding	-	0.7473	74.73%
Glucocorticoid receptor binding	-	0.7238	72.38%
Aromatase binding	-	0.7123	71.23%
PPAR gamma	-	0.5560	55.60%
Honey bee toxicity	-	0.9834	98.34%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.6507	65.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.04%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.10%	93.40%
CHEMBL4040	P28482	MAP kinase ERK2	87.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.31%	100.00%
CHEMBL1938211	O15054	Lysine-specific demethylase 6B	81.97%	83.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.68%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	81.54%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	81.12%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.03%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10253
• LOTUS: LTS0224214
• wikiData: Q2214314