1,2,4-Butanetriol
PubChem CID: 18302
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| Compound Synonyms | 1,2,4-BUTANETRIOL, 3068-00-6, Butane-1,2,4-Triol, 2-Deoxyerythritol, 1,2,4-Trihydroxybutane, 1,3,4-Butanetriol, Triol 124, (+/-)-1,2,4-Butanetriol, 1,2,4-Butantriol, EINECS 221-323-5, MFCD00002929, NSC 60197, UNII-NK798C370H, BRN 1733456, DTXSID8044416, NSC-60197, HOCH2CH(OH)CH2CH2OH, DTXCID6024416, CHEBI:88063, NK798C370H, 2-01-00-00596 (Beilstein Handbook Reference), 1,2,4-Butantriol [German], Butane-1,2,4-Triol, 1,2,4-Trihydroxybutane,, 2Deoxyerythritol, MFCD00063213, 1,4-Butanetriol, 1,2,4butantriol, 1,3,4Butanetriol, Butane-1,4-Triol, 1,4-Trihydroxybutane, 2,4-Trihydroxybutane, 1.2.4-Butanetriol, 1,2,4-butane triol, 1,2,4Trihydroxybutane, ( inverted exclamation markA)-1,2,4-Butanetriol, SCHEMBL29798, CHEMBL1356759, (+/-)-butane-1,2,4-triol, NSC60197, Tox21_303969, AC2226, AKOS000120020, FB37352, NCGC00166053-01, NCGC00166117-01, NCGC00166126-01, NCGC00356954-01, AS-12262, SY003295, SY274042, CAS-3068-00-6, DB-018072, DB-068322, B0687, CS-0008443, NS00028954, EN300-20062, (+/-)-1,2,4-Butanetriol, analytical standard, Q4187980, ( inverted exclamation markA)-1,2,4-Butanetriol (BT), (+/-)-1,2,4-Butanetriol, technical, >=90% (GC), (R)-(+)-1,2,4-BUTANETRIOL, (R)-Butane-1,2,4-triol, A637710B-C321-4E3F-A354-64FC18733531 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCO))O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 37.9 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, Q92830 |
| Iupac Name | butane-1,2,4-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10O3 |
| Inchi Key | ARXKVVRQIIOZGF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,2,4-butanetriol |
| Esol Class | Highly soluble |
| Functional Groups | CO |
| Compound Name | 1,2,4-Butanetriol |
| Exact Mass | 106.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 106.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 106.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 |
| Smiles | C(CO)C(CO)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006