EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90240711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90240711


InChI Key	MBDGSYNKUXTZRA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)c1cc(c(OCC)cc1)S(=O)(=O)O
InChI	InChI=1S/C28H46N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-28(31)30(29-24)25-20-21-26(35-4-2)27(23-25)36(32,33)34/h20-21,23H,3-19,22H2,1-2H3,(H,32,33,34)

InChI Key

MBDGSYNKUXTZRA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)c1cc(c(OCC)cc1)S(=O)(=O)O

InChI

InChI=1S/C28H46N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-28(31)30(29-24)25-20-21-26(35-4-2)27(23-25)36(32,33)34/h20-21,23H,3-19,22H2,1-2H3,(H,32,33,34)

Property Name	Value
Molecular Formula	C28H46N2O5S1
Molecular Weight	522.31
AlogP	7.69
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	96.27
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H46N2O5S1

Molecular Weight

522.31

AlogP

7.69

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

96.27

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94134-36-8
NORMAN SUSDAT
PubChem	3023672
ChemSpider	2289788.0

Resources

Reference

CAS NUMBER

94134-36-8

NORMAN SUSDAT

PubChem

3023672

ChemSpider

2289788.0

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-ETHOXY-5-(4,5-DIHYDRO-3-HEPTADECYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References