EcoDrugPlus


Synonyms	Ncx-4016 Nitroaspirin
Status
Molecule Category	Free-form
UNII	EH04H13L6B


InChI Key	IOJUJUOXKXMJNF-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChI	InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C16H13NO7
Molecular Weight	331.28
AlogP	2.54
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	104.97
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Resources	Reference
ChEBI	125482
ChEMBL	CHEMBL374385
DrugBank	DB12445
FDA SRS	EH04H13L6B
Guide to Pharmacology	9018
PubChem	119032
SureChEMBL	SCHEMBL19524
ZINC	ZINC000000022315

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NCX-4016

Structure

Physicochemical Descriptors

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