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Creatinine

Athanor · official

C4H7N3O · 113.12 g/mol

IUPAC name: 2-imino-1-methylimidazolidin-4-one

Also called kidney function marker, eGFR

Metabolites
Open in Athanor
The structure of Creatinine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2-imino-1-methylimidazolidin-4-one
Synonyms
kidney function marker, eGFR, MFCD00059730
+ 38 more

2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one, Methylguanidineacetic acid, DTXCID6025987, CAS-60-27-5, imidazolidine, 2-imino-1-methyl-4-oxo-, 2-Amino-1-methyl-2-imidazolin-4-one; 2-Imino-1-methylimidazolidin-4-one; 2-Imino-N-methylhydantoin, krebiozen, creatinine tautomer, Creatinine (VAN), 2-imino-1-methyl-4-imidazolidinone, Creatinine (Standard), UNII-AYI8EX34EU, SCHEMBL16295, SCHEMBL288512, orb1224507, orb1310556, SCHEMBL6453667, SCHEMBL23777915, Creatinine in human serum (low), HY-B0504R, Creatinine in human serum (high), 1-methyl-2-amino-imidazol-4-one, HY-B0504, EINECS 200-466-7, Tox21_111516, Creatine Phosphate Sodium Impurity B, Creatinine - tests performed to USP, Creatinine in human serum (medium), EBC-04384, NSC 13123, s3102, Benzenamine, 5-?fluoro-?2-?nitro-, Tox21_111516_1, Creatinine in Human Serum (low level), DB11846, FC01718, Creatinine in Human Serum (high level), NCGC00095762-04

Molecular formula
C4H7N3O
Empirical formula
C4H7N3O
Molecular weight
113.12 g/mol
Exact mass
113.05891
CAS number
60-27-5
PubChem CID
137319715
Canonical SMILES
CN1CC(=O)NC1=N
Isomeric SMILES
CN1CC(=O)NC1=N
InChI
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChIKey
DDRJAANPRJIHGJ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
1 computed here · PubChem 2
H-bond acceptors
3 computed here · PubChem 2
Rotatable bonds
0
TPSA (Ų)
58.7 computed here · PubChem 56.2
Formal charge
0
XLogP3
-0.8 PubChem
Complexity
142 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C42.47%
  • H6.24%
  • N37.15%
  • O14.14%

Isotope pattern

100%113.0595.5%114.061115.063

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.23 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.23 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.15 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 113.12
  • log P ≤ 5 (Crippen): -1.23
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: 001Chemical, ChemoSapiens, Combi-Blocks.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.