EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9VDH1G55NC
EPA CompTox	DTXSID401036181

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9VDH1G55NC

EPA CompTox

DTXSID401036181


InChI Key	RKXVEXUAWGRFNP-UHFFFAOYSA-N
Smiles	COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C4Sc5ccccc5N(C)C4=O
InChI	InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3

InChI Key

RKXVEXUAWGRFNP-UHFFFAOYSA-N

Smiles

COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C4Sc5ccccc5N(C)C4=O

InChI

InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3

Property Name	Value
Molecular Formula	C29H32N2O6S1
Molecular Weight	536.2
AlogP	5.01
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	69.7
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H32N2O6S1

Molecular Weight

536.2

AlogP

5.01

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

69.7

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	116476-16-5
NORMAN SUSDAT
FDA SRS	9VDH1G55NC

Resources

Reference

CAS NUMBER

116476-16-5

NORMAN SUSDAT

FDA SRS

9VDH1G55NC

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

LEVOSEMOTIADIL

Structure

Physicochemical Descriptors

Cross References