3HB

3-HYDROXYBENZOIC ACID

Created:1999-07-08
Last modified:  2011-06-06

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Chemical Details

Formal Charge0
Atom Count16
Chiral Atom Count0
Bond Count16
Aromatic Bond Count6
2D diagram of 3HB

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Chemical Component Summary

Name3-HYDROXYBENZOIC ACID
Systematic Name (OpenEye OEToolkits)3-oxidanylbenzoic acid
FormulaC7 H6 O3
Molecular Weight138.121
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(O)ccc1
SMILESCACTVS3.370OC(=O)c1cccc(O)c1
SMILESOpenEye OEToolkits1.7.2c1cc(cc(c1)O)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1cccc(O)c1
Canonical SMILESOpenEye OEToolkits1.7.2 c1cc(cc(c1)O)C(=O)O
InChIInChI1.03 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKeyInChI1.03 IJFXRHURBJZNAO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL65369
PubChem 7420
ChEMBL CHEMBL65369
ChEBI CHEBI:30764
CCDC/CSD BIDLOP02, BUHPUR, SAYPIT, FOXNOW, POQHEL, JACCOI, FADHUP, SAYPOZ, NEQMOO, HONWAJ, HONSOT, JILXOU, LUNMEM, PUCSIS, HONVAI, DINSOK, SAYNUD, CEKNUD, DINSOK01, HONVAI01, IQIKUQ, BOMCAJ, OVUFOB, DINSIE, NOBDIT, HONVEM, CIRMUN, HONWAJ01, HONTUA01, SAYPAL, HONTOU, DOPMUS, HONVIQ01, BIDLOP, LIDQIB, HONVIQ, MOZCOU, KEKHIS, HONTOU01, HONVIQ02, LIDQEX, FADHOJ, LIDQAT, HONTUA, DAJZEX, OCIDAJ, CUWFUY
COD 4508048, 4503823