Sulfoacetic acid

Details

• Internal ID: d04b8ba4-09f0-49d6-bfcc-285a6af6e25b
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
• IUPAC Name: 2-sulfoacetic acid
• InChI: InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
• InChI Key: AGGIJOLULBJGTQ-UHFFFAOYSA-N
• Popularity: 97 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₄O₅S
• Molecular Weight: 140.12 g/mol
• Exact Mass: 139.97794440 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-sulfoacetic acid
• 123-43-3
• Acetic acid, sulfo-
• Sulfoethanoic acid
• Sulphoacetic acid
• Acetic acid, 2-sulfo-
• Sulfoacetate
• Y4XC05H603
• Disodium sulfonoacetate
• Kyselina sulfooctova [Czech]
• Kyselina sulfooctova
• SAT
• NSC19191
• HSDB 2706
• EINECS 204-627-2
• BRN 1764390
• Sulfoessigsaure
• Sulfonoacetate
• UNII-Y4XC05H603
• AI3-28536
• 2-sulfoaceticacid
• bmse000632
• SCHEMBL71944
• 4-04-00-00102 (Beilstein Handbook Reference)
• DTXSID8059556
• CHEBI:50519
• 2-SULFOACETIC ACID [MI]
• Sulfoacetic acid, technical grade
• AGGIJOLULBJGTQ-UHFFFAOYSA-N
• STR10351
• AKOS006223972
• FT-0601929
• A805074
• J-004940
• Q27104770

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8636	86.36%
Caco-2	-	0.5899	58.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5801	58.01%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9704	97.04%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9637	96.37%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.7996	79.96%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.9885	98.85%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.9175	91.75%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	-	0.9937	99.37%
CYP inhibitory promiscuity	-	0.9920	99.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7489	74.89%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	+	0.7166	71.66%
Eye irritation	+	0.9208	92.08%
Skin irritation	-	0.6310	63.10%
Skin corrosion	+	0.7595	75.95%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7771	77.71%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6305	63.05%
skin sensitisation	-	0.6492	64.92%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6155	61.55%
Acute Oral Toxicity (c)	III	0.7682	76.82%
Estrogen receptor binding	-	0.9304	93.04%
Androgen receptor binding	-	0.9354	93.54%
Thyroid receptor binding	-	0.7651	76.51%
Glucocorticoid receptor binding	-	0.9008	90.08%
Aromatase binding	-	0.8291	82.91%
PPAR gamma	-	0.6541	65.41%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.7204	72.04%

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	84.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 31257
• LOTUS: LTS0010494
• wikiData: Q27104770