| Record Information |
|---|
| HMDB Status | expected |
|---|
| Creation Date | 2024-02-21 00:18:59 UTC |
|---|
| Update Date | 2025-03-21 18:35:54 UTC |
|---|
| HMDB ID | HMDB0032580 |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00107865 |
|---|
| Name | 4-Hydroxybenzyl isothiocyanate |
|---|
| Frequency | 24.9 |
|---|
| Structure | |
|---|
| Chemical Formula | C8H7NOS |
|---|
| Molecular Mass | 165.0248 |
|---|
| SMILES | Oc1ccc(CN=C=S)cc1 |
|---|
| InChI Key | ATKWJXUJUNLTFU-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | benzene and substituted derivatives |
|---|
| Subclass | benzyl isothiocyanates |
|---|
| Direct Parent | benzyl isothiocyanates |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidshydrocarbon derivativesisothiocyanatesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
|---|
| Substituents | isothiocyanate1-hydroxy-2-unsubstituted benzenoidorganic 1,3-dipolar compoundorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundorganic oxygen compoundorganonitrogen compoundorganopnictogen compoundbenzyl isothiocyanatephenolhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
|---|
