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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184801
CHEMBL3184801
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O2

Additional synonyms for CHEMBL3184801 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CO)CO
Standard InChI InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
Standard InChI Key SLCVBVWXLSEKPL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3184801

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
104.2 104.0837 0 2 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.33 -.33 0 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL3184801

Compound Cross References

ChemSpider ChemSpider:SLCVBVWXLSEKPL-UHFFFAOYSA-N
PubChem SID: 144208561 SID: 144213615

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184801



ACToR 111109-35-4 126-30-7
ChemicalBook CB9111688
eMolecules 506137
EPA CompTox Dashboard DTXSID8027036
FDA SRS QI80HXD6S5
IBM Patent System 59B361B5081843064C90D099352E305A
Mcule MCULE-3663555151
MolPort MolPort-003-932-306
Nikkaji J2.511I
NMRShiftDB 20097247
PubChem 31344
PubChem: Thomson Pharma 15170488
SureChEMBL SCHEMBL19621
ZINC ZINC000000388175

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