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.

CHEBI:140310 CHEBI:140310
CHEBI:35715 CHEBI:35715
CHEBI:36054 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

Equivalent identifiers for this same structure in other resources.

cas:287118-97-2
hmdb:HMDB0255675

Activity roles

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

CHEBI:35718 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.