EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071251


InChI Key	KHRQOWDLOIPDEV-UHFFFAOYSA-N
Smiles	Oc1cc(cc2c1ccc(NC(=O)c1cc(ccc1)[N+](=O)[O-])c2)S(=O)(=O)O
InChI	InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-6-12(4-5-15(11)16)18-17(21)10-2-1-3-13(7-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)

InChI Key

KHRQOWDLOIPDEV-UHFFFAOYSA-N

Smiles

Oc1cc(cc2c1ccc(NC(=O)c1cc(ccc1)[N+](=O)[O-])c2)S(=O)(=O)O

InChI

InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-6-12(4-5-15(11)16)18-17(21)10-2-1-3-13(7-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)

Property Name	Value
Molecular Formula	C17H12N2O7S1
Molecular Weight	388.04
AlogP	2.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	146.84
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H12N2O7S1

Molecular Weight

388.04

AlogP

2.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

146.84

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68214-00-6
NORMAN SUSDAT
PubChem	109758
ChemSpider	98622.0

Resources

Reference

CAS NUMBER

68214-00-6

NORMAN SUSDAT

PubChem

109758

ChemSpider

98622.0

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-HYDROXY-7-[(3-NITROBENZOYL)AMINO]-2-NAPHTHALENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References