EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6N9C094Y4T
EPA CompTox	DTXSID00230062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6N9C094Y4T

EPA CompTox

DTXSID00230062


InChI Key	DDCAHQIINGNWDW-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(O)ccc2cc(ccc12)S(=O)(=O)O
InChI	InChI=1S/C12H11NO5S/c1-7(14)13-12-10-4-3-9(19(16,17)18)6-8(10)2-5-11(12)15/h2-6,15H,1H3,(H,13,14)(H,16,17,18)

InChI Key

DDCAHQIINGNWDW-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(O)ccc2cc(ccc12)S(=O)(=O)O

InChI

InChI=1S/C12H11NO5S/c1-7(14)13-12-10-4-3-9(19(16,17)18)6-8(10)2-5-11(12)15/h2-6,15H,1H3,(H,13,14)(H,16,17,18)

Property Name	Value
Molecular Formula	C12H11N1O5S1
Molecular Weight	281.04
AlogP	2.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	107.19
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H11N1O5S1

Molecular Weight

281.04

AlogP

2.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

107.19

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	80073-10-5
NORMAN SUSDAT
FDA SRS	6N9C094Y4T
PubChem	133359
ChemSpider	117650.0

Resources

Reference

CAS NUMBER

80073-10-5

NORMAN SUSDAT

FDA SRS

6N9C094Y4T

PubChem

133359

ChemSpider

117650.0

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

N-ACETYL-(1-AMINO-2-NAPHTHOL-6-SULFONIC ACID)

Structure

Physicochemical Descriptors

Cross References