EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KU213XYO69
EPA CompTox	DTXSID30150729

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KU213XYO69

EPA CompTox

DTXSID30150729


InChI Key	ITAMRBIZWGDOHW-UHFFFAOYSA-N
Smiles	COc1ccc(CCN(C)CCCOc2ccc(cc2)[S](=O)(=O)c3c(cn4ccccc34)C(C)C)cc1OC
InChI	InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3

InChI Key

ITAMRBIZWGDOHW-UHFFFAOYSA-N

Smiles

COc1ccc(CCN(C)CCCOc2ccc(cc2)[S](=O)(=O)c3c(cn4ccccc34)C(C)C)cc1OC

InChI

InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3

Property Name	Value
Molecular Formula	C31H38N2O5S1
Molecular Weight	550.25
AlogP	5.86
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	13.0
Polar Surface Area	69.48
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H38N2O5S1

Molecular Weight

550.25

AlogP

5.86

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

13.0

Polar Surface Area

69.48

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	114432-13-2
NORMAN SUSDAT
FDA SRS	KU213XYO69

Resources

Reference

CAS NUMBER

114432-13-2

NORMAN SUSDAT

FDA SRS

KU213XYO69

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

FANTOFARONE

Structure

Physicochemical Descriptors

Cross References