EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201005639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201005639


InChI Key	OTTPKZJATIFDTG-UHFFFAOYSA-N
Smiles	O=C1N(N=C(NC(=O)C(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O)C1)CC=2C=CC=CC2
InChI	InChI=1/C32H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(41(38,39)40)32(37)33-30-26-31(36)35(34-30)27-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3,(H,33,34,37)(H,38,39,40)

InChI Key

OTTPKZJATIFDTG-UHFFFAOYSA-N

Smiles

O=C1N(N=C(NC(=O)C(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O)C1)CC=2C=CC=CC2

InChI

InChI=1/C32H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(41(38,39)40)32(37)33-30-26-31(36)35(34-30)27-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3,(H,33,34,37)(H,38,39,40)

Property Name	Value
Molecular Formula	C32H53N3O5S
Molecular Weight	591.37
AlogP	7.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	116.14
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C32H53N3O5S

Molecular Weight

591.37

AlogP

7.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

116.14

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	85187-25-3
NORMAN SUSDAT
PubChem	3020494

Resources

Reference

CAS NUMBER

85187-25-3

NORMAN SUSDAT

PubChem

3020494

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

1-[[1-BENZYL-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3-YL]AMINO]-1-OXODOCOSANE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References