pentamidine isethionate

CHEBI:7977 ·resolve ·ANTIPROTOZOAL ·EXACT SEEDED

An organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

Label unavailable CHEBI:64382

Chemical structure

Computed structure properties
Molecular formula	C19H24N4O2.2C2H6O4S
Charge	0
Average mass	592.693 Da
Monoisotopic mass	592.18729 Da
Source	ChEBI
InChIKey	YBVNFKZSMZGRAD-UHFFFAOYSA-N

SMILES

N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO

InChI

InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)

Also called

4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethylsulfonate) (EXACT_SYNONYM)— chebi
4,4'-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate) (EXACT_SYNONYM)— chebi
4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate) (EXACT_SYNONYM)— chebi
4,4'-Diamidino-alpha,omega-diphenoxypentane isethionate (EXACT_SYNONYM)— chebi
4,4'-Diamidinodiphenoxypentane di(beta-hydroxyethanesulfonate) (EXACT_SYNONYM)— chebi
Pentamidine diisethionate (EXACT_SYNONYM)— chebi
[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium) bis(2-hydroxyethanesulfonate) (EXACT_SYNONYM)— chebi
p,p'-(Pentamethylenedioxy)dibenzamidine bis(beta-hydroxyethanesulfonate) (EXACT_SYNONYM)— chebi

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

cas:140-64-7
reaxys:4286775

Drug registries

Identifiers that name a drug rather than a structure. One of these can cover a parent compound, its salts and its stereoisomers, which this corpus keeps as separate records, so it is not an equivalence of structure.

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

trypanocidal drug CHEBI:36335

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:7977`	pentamidine isethionate	`antibioticmech:chebi-64fad20f18`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-09-10 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

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