EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RE0689TX2K
EPA CompTox	DTXSID1046687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RE0689TX2K

EPA CompTox

DTXSID1046687


InChI Key	ZBFDAUIVDSSISP-UHFFFAOYNA-N
Smiles	COc1nc2c(cc1)nc([nH]2)S(=O)Cc1ncc(C)c(OC)c1C
InChI	InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)/t24-/m0/s1

InChI Key

ZBFDAUIVDSSISP-UHFFFAOYNA-N

Smiles

COc1nc2c(cc1)nc([nH]2)S(=O)Cc1ncc(C)c(OC)c1C

InChI

InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)/t24-/m0/s1

Property Name	Value
Molecular Formula	C16H18N4O3S1
Molecular Weight	346.11
AlogP	2.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	89.99
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H18N4O3S1

Molecular Weight

346.11

AlogP

2.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

89.99

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	113712-98-4
NORMAN SUSDAT
FDA SRS	RE0689TX2K
ChemSpider	552196.0

Resources

Reference

CAS NUMBER

113712-98-4

NORMAN SUSDAT

FDA SRS

RE0689TX2K

ChemSpider

552196.0

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

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Structure

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