EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N6LAN6SO30
EPA CompTox	DTXSID5066740

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N6LAN6SO30

EPA CompTox

DTXSID5066740


InChI Key	DBNQZGPCPCXGCX-UHFFFAOYSA-N
Smiles	OC(=O)c1c(O)c2c(cccc2)c(Oc2ccc(cc2)[N+](=O)[O-])c1
InChI	InChI=1S/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)

InChI Key

DBNQZGPCPCXGCX-UHFFFAOYSA-N

Smiles

OC(=O)c1c(O)c2c(cccc2)c(Oc2ccc(cc2)[N+](=O)[O-])c1

InChI

InChI=1S/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)

Property Name	Value
Molecular Formula	C17H11N1O6
Molecular Weight	325.06
AlogP	3.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	109.9
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H11N1O6

Molecular Weight

325.06

AlogP

3.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

109.9

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	21894-06-4
NORMAN SUSDAT
FDA SRS	N6LAN6SO30
PubChem	89091
ChemSpider	80389.0

Resources

Reference

CAS NUMBER

21894-06-4

NORMAN SUSDAT

FDA SRS

N6LAN6SO30

PubChem

89091

ChemSpider

80389.0

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)-

Structure

Physicochemical Descriptors

Cross References