EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5066295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5066295


InChI Key	YSDPVJADGZAOBX-UHFFFAOYSA-N
Smiles	O=C1C2=CC(OC)=C3SC=4C=CC=CC4C=5C3=C2C(=CC5[N+](=O)[O-])C(=O)N1CCCOC
InChI	InChI=1/C23H18N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3

InChI Key

YSDPVJADGZAOBX-UHFFFAOYSA-N

Smiles

O=C1C2=CC(OC)=C3SC=4C=CC=CC4C=5C3=C2C(=CC5[N+](=O)[O-])C(=O)N1CCCOC

InChI

InChI=1/C23H18N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C23H19N2O6S
Molecular Weight	450.09
AlogP	4.27
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	100.67
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H19N2O6S

Molecular Weight

450.09

AlogP

4.27

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

100.67

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	18014-08-9
NORMAN SUSDAT
PubChem	87402

Resources

Reference

CAS NUMBER

18014-08-9

NORMAN SUSDAT

PubChem

87402

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

1H-THIOXANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE, 5-METHOXY-2-(3-METHOXYPROPYL)-11-NITRO-

Structure

Physicochemical Descriptors

Cross References