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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3181803
CHEMBL3181803
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H4O3

Additional synonyms for CHEMBL3181803 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1OCCO1
Standard InChI InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2
Standard InChI Key KMTRUDSVKNLOMY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3181803

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
88.1 88.016 0.15 0 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.95 -.95 0 6 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL3181803. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMTRUDSVKNLOMY-UHFFFAOYSA-N
PubChem SID: 144208273

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3181803



ACToR 96-49-1
ChemicalBook CB3488966
eMolecules 475458
EPA CompTox Dashboard DTXSID2026600
FDA SRS RGJ96TB7R7
IBM Patent System F72E74AF60873F9EE83EA3E4B6B147BA
Mcule MCULE-9493253045
MolPort MolPort-003-925-305
Nikkaji J360C
NMRShiftDB 10016171
PubChem 7303
PubChem: Thomson Pharma 15218669
SureChEMBL SCHEMBL13629
ZINC ZINC000001718594

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KMTRUDSVKNLOMY-UHFFFAOYSA-N spacer
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