KAY
Summary
Name: | 4-methylbenzene-1,2-dicarboxylic acid |
Formula: | C9 H8 O4 |
Formal charge: | 0 |
Formula weight: | 180.157 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-methylbenzene-1,2-dicarboxylic acid |
OpenEye OEToolkits | 2.0.6 | 4-methylphthalic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(c1cc(C)ccc1C(O)=O)(O)=O |
InChI | InChI | 1.03 | InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) |
InChIKey | InChI | 1.03 | CWJJAFQCTXFSTA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(C(O)=O)c(c1)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc(C(O)=O)c(c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)C(=O)O)C(=O)O |