EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069578


InChI Key	MHGYCNASCKWCTE-UHFFFAOYSA-N
Smiles	Oc1c(cc(Oc2ccc(cc2)[N+](=O)[O-])c2c1cccc2)C(=O)Oc1ccccc1
InChI	InChI=1S/C23H15NO6/c25-22-19-9-5-4-8-18(19)21(29-17-12-10-15(11-13-17)24(27)28)14-20(22)23(26)30-16-6-2-1-3-7-16/h1-14,25H

InChI Key

MHGYCNASCKWCTE-UHFFFAOYSA-N

Smiles

Oc1c(cc(Oc2ccc(cc2)[N+](=O)[O-])c2c1cccc2)C(=O)Oc1ccccc1

InChI

InChI=1S/C23H15NO6/c25-22-19-9-5-4-8-18(19)21(29-17-12-10-15(11-13-17)24(27)28)14-20(22)23(26)30-16-6-2-1-3-7-16/h1-14,25H

Property Name	Value
Molecular Formula	C23H15N1O6
Molecular Weight	401.09
AlogP	5.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	98.9
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H15N1O6

Molecular Weight

401.09

AlogP

5.47

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

98.9

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	62554-36-3
NORMAN SUSDAT
PubChem	112857
ChemSpider	101148.0

Resources

Reference

CAS NUMBER

62554-36-3

NORMAN SUSDAT

PubChem

112857

ChemSpider

101148.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-4-(4-NITROPHENOXY)-, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References