NCX-4040

CHEBI:233566 ·resolve ·ANTIFUNGAL ·EXACT SEEDED

A benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the hydroxy group of (4-hydroxyphenyl)methyl nitrate. It is a nitric oxide donor. — 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:140310
Label unavailable CHEBI:35715
Label unavailable CHEBI:36054

Chemical structure

Computed structure properties
Molecular formula	C16H13NO7
Charge	0
Average mass	331.28 Da
Monoisotopic mass	331.0692 Da
Source	ChEBI
InChIKey	CTHNKWFUDCMLIQ-UHFFFAOYSA-N

SMILES

CC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1

InChI

InChI=1S/C16H13NO7/c1-11(18)23-15-5-3-2-4-14(15)16(19)24-13-8-6-12(7-9-13)10-22-17(20)21/h2-9H,10H2,1H3

Also called

4-[(nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate (EXACT_SYNONYM)— chebi
2-(acetyloxy)benzoic acid 4-(nitroxymethyl)phenyl ester (EXACT_SYNONYM)— chebi
NCX 4040 (EXACT_SYNONYM)— chebi
NCX4040 (EXACT_SYNONYM)— chebi
NO-aspirin (EXACT_SYNONYM)— chebi
[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate (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.

Activity roles

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

antifungal agent CHEBI:35718

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:233566`	NCX-4040	`antibioticmech:chebi-40b8ee56e6`	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

Provenance

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

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