Hemin

Athanor · official

C₃₄H₃₂ClFeN₄O₄ · 651.9 g/mol

IUPAC name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride

Also called ferriprotoporphyrin IX chloride, chlorohemin, Teichmann's crystals, heme chloride

Metabolites

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride
Synonyms: ferriprotoporphyrin IX chloride, chlorohemin, Teichmann's crystals
+ 33 more
heme chloride, RefChem:1093269, Npc76529, Chlorohemin, hemin chloride, Panhematin, Hematin chloride, Ferriprotoporphyrin chloride, MFCD00010726, Chloro(protoporphyrinato)iron(III), 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride, Ferriprotoporphyrin IX chloride, HEMIN [VANDF], HEMIN [JAN], HEMIN [WHO-DD], HEMIN [MI], 743LRP9S7N, SCHEMBL29369977, MSK2396, BTIJJDXEELBZFS-UHFFFAOYSA-K, Chloroprotoporphyrin IX iron (III), s5645, AKOS025146500, AKOS032949889, FH16318, NSC-122707, Hemin (Ferriprotoporphyrin IX chloride), Ferrate(2-), chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-.kappa.N21,.kappa.N22,.kappa.N23,.kappa.N24]-, dihydrogen, (SP-5-13)-, XH181795, H0008, H-1701, Q425165, Ferrate(2-), chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen
Molecular formula: C₃₄H₃₂ClFeN₄O₄
Empirical formula: C₃₄H₃₂ClFeN₄O₄
Molecular weight: 651.9 g/mol
Exact mass: 651.14614
CAS number: 16009-13-5
PubChem CID: 455658
Canonical SMILES: CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
Isomeric SMILES: CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
InChI: InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
InChIKey: BTIJJDXEELBZFS-UHFFFAOYSA-K
Molfile

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

Calculated

Heavy atoms: 44
Rings: 6
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.24
H-bond donors: 2
H-bond acceptors: 4 computed here · PubChem 9
Rotatable bonds: 8
TPSA (Å²): 96.3 computed here · PubChem 102
Formal charge: 0
Complexity: 1010 PubChem
Stereocenters: None
Double-bond geometry: None specified

Elemental analysis

C62.64%
H4.95%
Cl5.44%
Fe8.57%
N8.59%
O9.82%

Isotope pattern

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: 5.43 Crippen (Wildman and Crippen 1999)
log S (water solubility): -6.94 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 6.74 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 651.95
log P ≤ 5 (Crippen): 5.43
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 4

Breaks 2 of the 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: AKos Consulting & Solutions, Biosynth, AChemBlock.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.