Sulfopyruvate

Identification

Generic Name
Sulfopyruvate
DrugBank Accession Number
DB02156
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 168.125
Monoisotopic: 167.97285855
Chemical Formula
C3H4O6S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Alpha-keto acids and derivatives
Direct Parent
Alpha-keto acids and derivatives
Alternative Parents
Sulfonyls / Organosulfonic acids / Alpha-hydroxy ketones / Alkanesulfonic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Alpha-hydroxy ketone / Alpha-keto acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
carboxyalkanesulfonic acid (CHEBI:16894)
Affected organisms
Not Available

Chemical Identifiers

UNII
8D5GA7PEG6
CAS number
98022-26-5
InChI Key
BUTHMSUEBYPMKJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
IUPAC Name
2-oxo-3-sulfopropanoic acid
SMILES
OC(=O)C(=O)CS(O)(=O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0004045
KEGG Compound
C05528
PubChem Compound
440717
PubChem Substance
46508494
ChemSpider
389590
BindingDB
223201
ChEBI
16894
ZINC
ZINC000004096823
PDBe Ligand
SPV
PDB Entries
1m1b / 3dt7 / 3moe / 4gmm / 4gmz / 4gno / 4ox2 / 5fh4 / 5v9f

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility12.9 mg/mLALOGPS
logP-1.5ALOGPS
logP-0.74Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area108.74 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity28.33 m3·mol-1Chemaxon
Polarizability12.46 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8413
Blood Brain Barrier+0.9474
Caco-2 permeable-0.6725
P-glycoprotein substrateNon-substrate0.8662
P-glycoprotein inhibitor INon-inhibitor0.892
P-glycoprotein inhibitor IINon-inhibitor0.9847
Renal organic cation transporterNon-inhibitor0.9548
CYP450 2C9 substrateNon-substrate0.892
CYP450 2D6 substrateNon-substrate0.8395
CYP450 3A4 substrateNon-substrate0.6723
CYP450 1A2 substrateNon-inhibitor0.8786
CYP450 2C9 inhibitorNon-inhibitor0.9001
CYP450 2D6 inhibitorNon-inhibitor0.9221
CYP450 2C19 inhibitorNon-inhibitor0.8922
CYP450 3A4 inhibitorNon-inhibitor0.9895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9919
Ames testNon AMES toxic0.6236
CarcinogenicityCarcinogens 0.6995
BiodegradationReady biodegradable0.7118
Rat acute toxicity1.9550 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.9249
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006x-9300000000-8fb65d208d027ce47187
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-7856979a566df094c99a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxu-6900000000-be588bd41d0882733b9c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-943482c6314a4f9eb011
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c6c3f0352f2684ae4069
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e1a75da7ff9f28d3bf0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-054o-9000000000-91e84d5918c0d1791bcc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.2254834
predicted
DarkChem Lite v0.1.0
[M-H]-130.4820834
predicted
DarkChem Lite v0.1.0
[M-H]-124.95944
predicted
DeepCCS 1.0 (2019)
[M+H]+131.5286834
predicted
DarkChem Lite v0.1.0
[M+H]+131.3737834
predicted
DarkChem Lite v0.1.0
[M+H]+128.78893
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.9266834
predicted
DarkChem Lite v0.1.0
[M+Na]+130.9155834
predicted
DarkChem Lite v0.1.0
[M+Na]+137.75188
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52