EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40966252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40966252


InChI Key	FYPRBIXLZLEHLW-UHFFFAOYSA-N
Smiles	O=C1N(N=C(CCCCCCCCCCCCCCCCC)C1C)C2=CC=C(C=C2)S(=O)(=O)O
InChI	InChI=1/C27H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(2)27(30)29(28-26)24-19-21-25(22-20-24)34(31,32)33/h19-23H,3-18H2,1-2H3,(H,31,32,33)

InChI Key

FYPRBIXLZLEHLW-UHFFFAOYSA-N

Smiles

O=C1N(N=C(CCCCCCCCCCCCCCCCC)C1C)C2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1/C27H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(2)27(30)29(28-26)24-19-21-25(22-20-24)34(31,32)33/h19-23H,3-18H2,1-2H3,(H,31,32,33)

Property Name	Value
Molecular Formula	C27H44N2O4S
Molecular Weight	492.3
AlogP	7.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	87.04
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H44N2O4S

Molecular Weight

492.3

AlogP

7.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

87.04

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	51929-92-1
NORMAN SUSDAT
PubChem	103556

Resources

Reference

CAS NUMBER

51929-92-1

NORMAN SUSDAT

PubChem

103556

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

Structure

Physicochemical Descriptors

Cross References