EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YLX6TNK3NC
EPA CompTox	DTXSID2057948

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YLX6TNK3NC

EPA CompTox

DTXSID2057948


InChI Key	NRTLIYOWLVMQBO-UHFFFAOYNA-N
Smiles	CC1OC(C)(C)c2cccc(NC(=O)c3c(Cl)n(C)nc3C)c12
InChI	InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m0/s1

InChI Key

NRTLIYOWLVMQBO-UHFFFAOYNA-N

Smiles

CC1OC(C)(C)c2cccc(NC(=O)c3c(Cl)n(C)nc3C)c12

InChI

InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m0/s1

Property Name	Value
Molecular Formula	C17H20Cl1N3O2
Molecular Weight	333.12
AlogP	4.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.64
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H20Cl1N3O2

Molecular Weight

333.12

AlogP

4.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.64

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	123572-88-3
NORMAN SUSDAT
FDA SRS	YLX6TNK3NC
ChemSpider	2340730.0

Resources

Reference

CAS NUMBER

123572-88-3

NORMAN SUSDAT

FDA SRS

YLX6TNK3NC

ChemSpider

2340730.0

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, 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

FURAMETPYR

Structure

Physicochemical Descriptors

Cross References