Citrate

C6H5O7-3 — CID 31348

IUPAC2-hydroxypropane-1,2,3-tricarboxylate
SMILESC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
MW189.10 g/mol
LogP0.20
Rot. Bonds2

About Citrate

Citrate (PubChem CID 31348) has the molecular formula C6H5O7-3 and a molecular weight of 189.10 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound NameCitrate
PubChem CID31348
Molecular FormulaC6H5O7-3
Molecular Weight189.10 g/mol
Exact Mass189.00
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate
SMILESC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
XLogP0.20
TPSA141.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Citric Acid
CID 311
Trisodium citrate
CID 6224
Ferric citrate
CID 61300
Potassium Citrate
CID 2735208
Lithium Citrate
CID 13520
Tripotassium citrate
CID 13344
Ferric Ammonium Citrate
CID 118984355
Isocitric Acid
CID 1198
Manganese Citrate
CID 9937209
2-Methylcitric acid
CID 515
Tricalcium Citrate
CID 13136
Trimagnesium dicitrate
CID 6099959

Frequently Asked Questions

What is the IUPAC name of Citrate?
The IUPAC name of Citrate (CID 31348) is 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for Citrate?
The canonical SMILES for Citrate is C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.
What is the InChIKey of Citrate?
The InChIKey is KRKNYBCHXYNGOX-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3.
What are the key properties of Citrate?
Citrate has a molecular weight of 189.10 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Citrate is sourced from PubChem (CID 31348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).