EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50180649

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50180649


InChI Key	UYEZDWWGFYJUOF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(Oc2ccccc2)cc1)S(=O)(=O)O
InChI	InChI=1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)

InChI Key

UYEZDWWGFYJUOF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(Oc2ccccc2)cc1)S(=O)(=O)O

InChI

InChI=1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)

Property Name	Value
Molecular Formula	C33H47N3O6S1
Molecular Weight	613.32
AlogP	8.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	125.37
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H47N3O6S1

Molecular Weight

613.32

AlogP

8.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

125.37

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	25985-53-9
NORMAN SUSDAT
PubChem	117697
ChemSpider	105178.0

Resources

Reference

CAS NUMBER

25985-53-9

NORMAN SUSDAT

PubChem

117697

ChemSpider

105178.0

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

5-(4,5-DIHYDRO-5-OXO-3-((1-OXOOCTADECYL)AMINO)-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References