Isethionic Acid

Details

• Internal ID: 68fbb55e-d2e9-4fc0-a4ec-1b5d15ee1a7e
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
• IUPAC Name: 2-hydroxyethanesulfonic acid
• SMILES (Canonical): C(CS(=O)(=O)O)O
• SMILES (Isomeric): C(CS(=O)(=O)O)O
• InChI: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
• InChI Key: SUMDYPCJJOFFON-UHFFFAOYSA-N
• Popularity: 480 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₆O₄S
• Molecular Weight: 126.13 g/mol
• Exact Mass: 125.99867984 g/mol
• Topological Polar Surface Area (TPSA): 83.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-Hydroxyethanesulfonic acid
• 107-36-8
• 2-Hydroxyethanesulphonic acid
• 2-Hydroxyethane-1-sulfonic acid
• Hydroxyethylsulfonic acid
• Ethanesulfonic acid, 2-hydroxy-
• Ethanolsulfonic acid
• Isethionate
• 2-Hydroxyethanesulfonate
• Caswell No. 502
• (2-Hydroxyethyl)sulfonic acid
• Kyselina isethionova
• USAF DO-14
• Kyselina isethionova [Czech]
• 2-hydroxyethylsulfonic acid
• EPA Pesticide Chemical Code 047701
• BRN 1751214
• Kyselina 2-hydroxyethansulfonova [Czech]
• AI3-19644
• Potassium isethionate
• NSC-60516
• 97J3QN9884
• 2-hydroxyethane-1-sulfonate
• NSC1898
• Sodium beta-hydroxyethanesulfonate
• 2-Hydroxyethanesulfonic acid(80% in water)
• EINECS 203-484-3
• NSC 60516
• Ethanolsulfonate
• Kyselina 2-hydroxyethansulfonova
• UNII-97J3QN9884
• 8X3
• Hydroxyethylsulfonate
• 2-Hydroxyethanesulphonate
• (2-Hydroxyethyl)sulfonate
• SCHEMBL827
• WLN: WSQ2Q
• 2-Hydroxyethanesulfonicacid
• bmse000242
• bmse000819
• 2-oxidanylethanesulfonic acid
• ISETHIONIC ACID [MI]
• 4-04-00-00084 (Beilstein Handbook Reference)
• beta-hydroxyethanesulfonic acid
• CHEBI:1157
• DTXSID1041427
• SUMDYPCJJOFFON-UHFFFAOYSA-N
• HY-Y0095
• NSC60516
• AC-538
• MFCD00242599
• AKOS006228878
• CS-W019640
• 21561-88-6
• AS-44331
• PD040603
• FT-0627313
• Isethionic acid pound 80% in water pound(c)
• C05123
• EN300-243452
• A801683
• Q339734
• W-108750
• 2-HYDROXYETHANESULPHONIC ACID (80% IN WATER)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8473	84.73%
Caco-2	+	0.5340	53.40%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4546	45.46%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9631	96.31%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9542	95.42%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.7718	77.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.9881	98.81%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.8816	88.16%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.8723	87.23%
CYP2C8 inhibition	-	0.9897	98.97%
CYP inhibitory promiscuity	-	0.9728	97.28%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.6982	69.82%
Carcinogenicity (trinary)	Non-required	0.6621	66.21%
Eye corrosion	-	0.7287	72.87%
Eye irritation	+	0.9104	91.04%
Skin irritation	-	0.6663	66.63%
Skin corrosion	-	0.5279	52.79%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6809	68.09%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5465	54.65%
skin sensitisation	-	0.7076	70.76%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5919	59.19%
Acute Oral Toxicity (c)	III	0.6871	68.71%
Estrogen receptor binding	-	0.9288	92.88%
Androgen receptor binding	-	0.9185	91.85%
Thyroid receptor binding	-	0.7644	76.44%
Glucocorticoid receptor binding	-	0.9154	91.54%
Aromatase binding	-	0.9118	91.18%
PPAR gamma	-	0.7986	79.86%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.7563	75.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.51%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7866
• LOTUS: LTS0013225
• wikiData: Q339734