EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071221


InChI Key	XMKRRRYSJWEMTR-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O
InChI	InChI=1S/C20H27NO5S/c1-2-3-4-5-6-7-8-9-20(23)21-16-10-11-18-15(12-16)13-17(14-19(18)22)27(24,25)26/h10-14,22H,2-9H2,1H3,(H,21,23)(H,24,25,26)

InChI Key

XMKRRRYSJWEMTR-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O

InChI

InChI=1S/C20H27NO5S/c1-2-3-4-5-6-7-8-9-20(23)21-16-10-11-18-15(12-16)13-17(14-19(18)22)27(24,25)26/h10-14,22H,2-9H2,1H3,(H,21,23)(H,24,25,26)

Property Name	Value
Molecular Formula	C20H27N1O5S1
Molecular Weight	393.16
AlogP	4.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	103.7
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H27N1O5S1

Molecular Weight

393.16

AlogP

4.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

103.7

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68189-33-3
NORMAN SUSDAT
PubChem	109714
ChemSpider	98592.0

Resources

Reference

CAS NUMBER

68189-33-3

NORMAN SUSDAT

PubChem

109714

ChemSpider

98592.0

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

2-NAPHTHALENESULFONIC ACID, 4-HYDROXY-7-[(1-OXODECYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References