EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	501Q5EQ1GM
EPA CompTox	DTXSID5049029

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

501Q5EQ1GM

EPA CompTox

DTXSID5049029


InChI Key	UQZVCDCIMBLVNR-TWYODKAFSA-N
Smiles	CS(=O)(=O)NC(=O)CCCC=C/C[C@@H]1[C@@H](C=C[C@@H](O)COc2ccccc2)[C@H](O)CC1=O
InChI	InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

InChI Key

UQZVCDCIMBLVNR-TWYODKAFSA-N

Smiles

CS(=O)(=O)NC(=O)CCCC=C/C[C@@H]1[C@@H](C=C[C@@H](O)COc2ccccc2)[C@H](O)CC1=O

InChI

InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

Property Name	Value
Molecular Formula	C23H31N1O7S1
Molecular Weight	465.18
AlogP	2.58
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	133.49
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H31N1O7S1

Molecular Weight

465.18

AlogP

2.58

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

133.49

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	60325-46-4
NORMAN SUSDAT
FDA SRS	501Q5EQ1GM
PubChem	5312153
ChemSpider	29342149.0

Resources

Reference

CAS NUMBER

60325-46-4

NORMAN SUSDAT

FDA SRS

501Q5EQ1GM

PubChem

5312153

ChemSpider

29342149.0

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

SULPROSTONE

Structure

Physicochemical Descriptors

Cross References