EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HZ3XRH03C3
EPA CompTox	DTXSID50865803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HZ3XRH03C3

EPA CompTox

DTXSID50865803


InChI Key	PXBVEXGRHZFEOF-UHFFFAOYSA-N
Smiles	CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChI	InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

InChI Key

PXBVEXGRHZFEOF-UHFFFAOYSA-N

Smiles

CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O

InChI

InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

Property Name	Value
Molecular Formula	C19H18Cl1N3O3
Molecular Weight	371.1
AlogP	3.18
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	62.21
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H18Cl1N3O3

Molecular Weight

371.1

AlogP

3.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

62.21

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	36104-80-0
NORMAN SUSDAT
FDA SRS	HZ3XRH03C3
PubChem	37367
ChemSpider	34285.0

Resources

Reference

CAS NUMBER

36104-80-0

NORMAN SUSDAT

FDA SRS

HZ3XRH03C3

PubChem

37367

ChemSpider

34285.0

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

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Structure

Physicochemical Descriptors

Cross References