EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	109J94O5FE
EPA CompTox	DTXSID5070284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

109J94O5FE

EPA CompTox

DTXSID5070284


InChI Key	DMPUGHYNLCGVPX-UHFFFAOYSA-N
Smiles	Oc1c(cc(c2ccccc12)N(=O)=O)C(=O)Oc1ccccc1
InChI	InChI=1S/C17H11NO5/c19-16-13-9-5-4-8-12(13)15(18(21)22)10-14(16)17(20)23-11-6-2-1-3-7-11/h1-10,19H

InChI Key

DMPUGHYNLCGVPX-UHFFFAOYSA-N

Smiles

Oc1c(cc(c2ccccc12)N(=O)=O)C(=O)Oc1ccccc1

InChI

InChI=1S/C17H11NO5/c19-16-13-9-5-4-8-12(13)15(18(21)22)10-14(16)17(20)23-11-6-2-1-3-7-11/h1-10,19H

Property Name	Value
Molecular Formula	C17H11N1O5
Molecular Weight	309.06
AlogP	3.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	89.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H11N1O5

Molecular Weight

309.06

AlogP

3.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

89.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	65208-34-6
NORMAN SUSDAT
FDA SRS	109J94O5FE
PubChem	103329
ChemSpider	93303.0

Resources

Reference

CAS NUMBER

65208-34-6

NORMAN SUSDAT

FDA SRS

109J94O5FE

PubChem

103329

ChemSpider

93303.0

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-NITRO-, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References