+Open data
-Basic information
Entry | Database: PDB chemical components / ID: BU1 | ||
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Name | Name: Wikipedia | Wikipedia - 1,4-Butanediol: | 1,4-Butanediol, also called Butane-1,4-diol (other names include 1,4-B, BD, BDO and 1,4-BD), is a primary alcohol and an organic compound with the formula HOCH2CH2CH2CH2OH. It is a colorless viscous liquid first synthesized in 1890 via acidic hydrolysis of N,N'-dinitro-1,4-butanediamine by Dutch chemist Pieter Johannes Dekkers, who called it "tetramethylene glycol". ... |
-Chemical information
Composition | Formula: C4H10O2 / Number of atoms: 16 / Formula weight: 90.121 / Formal charge: 0 | ||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BU1 / Model coordinates PDB-ID: 1BK9 | ||||
History |
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External links | UniChem / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 10.04 | CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-SMILES CANONICAL
CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 10.04 | OpenEye OEToolkits 1.5.0 | |
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