EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8WNY0897ER

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8WNY0897ER


InChI Key	PIWAVOGXKRZQCB-UHFFFAOYSA-O
Smiles	C[N+]1(CCC[S]([O-])(=O)=O)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
InChI	InChI=1S/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1

InChI Key

PIWAVOGXKRZQCB-UHFFFAOYSA-O

Smiles

C[N+]1(CCC[S]([O-])(=O)=O)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

InChI

InChI=1S/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1

Property Name	Value
Molecular Formula	C20H30N1O6S1
Molecular Weight	412.18
AlogP	1.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	106.4
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H30N1O6S1

Molecular Weight

412.18

AlogP

1.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

106.4

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	15130-91-3
NORMAN SUSDAT
FDA SRS	8WNY0897ER

Resources

Reference

CAS NUMBER

15130-91-3

NORMAN SUSDAT

FDA SRS

8WNY0897ER

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

SULTROPONIUM

Structure

Physicochemical Descriptors

Cross References