EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E8U86FE5W
EPA CompTox	DTXSID7025558

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E8U86FE5W

EPA CompTox

DTXSID7025558


InChI Key	YKOCPBMVMBUTAX-UHFFFAOYSA-N
Smiles	COc1c(cc(cc1)C(=O)Nc1ccccc1)[N+](=O)[O-]
InChI	InChI=1S/C14H12N2O4/c1-20-13-8-7-10(9-12(13)16(18)19)14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)

InChI Key

YKOCPBMVMBUTAX-UHFFFAOYSA-N

Smiles

COc1c(cc(cc1)C(=O)Nc1ccccc1)[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O4/c1-20-13-8-7-10(9-12(13)16(18)19)14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)

Property Name	Value
Molecular Formula	C14H12N2O4
Molecular Weight	272.08
AlogP	3.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	84.96
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H12N2O4

Molecular Weight

272.08

AlogP

3.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

84.96

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	97-32-5
NORMAN SUSDAT
FDA SRS	4E8U86FE5W
PubChem	7331
ChemSpider	7054.0

Resources

Reference

CAS NUMBER

97-32-5

NORMAN SUSDAT

FDA SRS

4E8U86FE5W

PubChem

7331

ChemSpider

7054.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-METHOXY-3-NITRO-N-PHENYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References