Chem 14 Butanediol | Cheminformatics
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2D Structure

1,4-Butanediol


  • SKU Code: CH138769
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Chemical Name - 1,4-Butanediol
Mol Weight - 90.1214
Smiles - OCCCCO
Property Name Property Value
Mol Name1,4-Butanediol
Molweight90.1214
Monoisotopic Mass90.06808
Clogp0.0326
Clogs-0.51
H Acceptors2
H Donors2
Total Surface Area81.24
Relative Psa0.3225
Polar Surface Area40.46
Druglikeness-7.8491
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Shape Index1
Molecular Flexibility0.65909
Molecular Complexity0.69315
Fragments1
Non H Atoms6
Non Ch Atoms2
Electronegative Atoms2
Rotatable Bonds3
Sp3 Atoms6
Symmetric Atoms3
SmilesOCCCCO
InChIKeyInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIWERYXYBDKMZEQL-UHFFFAOYSA-N

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