benzene-1,2,4-tricarboxylic acid;dihydrate

C9H10O8 — CID 70292833

IUPACbenzene-1,2,4-tricarboxylic acid;dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.2H2O/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKeyUUBNSRVROBTLSM-UHFFFAOYSA-N
MW246.17 g/mol
LogP-0.87
Rot. Bonds3

About benzene-1,2,4-tricarboxylic acid;dihydrate

benzene-1,2,4-tricarboxylic acid;dihydrate (PubChem CID 70292833) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;dihydrate.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;dihydrate
PubChem CID70292833
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Namebenzene-1,2,4-tricarboxylic acid;dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.2H2O/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKeyUUBNSRVROBTLSM-UHFFFAOYSA-N
XLogP-0.87
TPSA174.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
4-carbonochloridoylphthalic acid
CID 15105982
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;dihydrate?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;dihydrate (CID 70292833) is benzene-1,2,4-tricarboxylic acid;dihydrate.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;dihydrate?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;dihydrate is O.O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;dihydrate?
The InChIKey is UUBNSRVROBTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.2H2O/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2.
What are the key properties of benzene-1,2,4-tricarboxylic acid;dihydrate?
benzene-1,2,4-tricarboxylic acid;dihydrate has a molecular weight of 246.17 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;dihydrate is sourced from PubChem (CID 70292833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).