EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82H75W2NPD
EPA CompTox	DTXSID7052862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82H75W2NPD

EPA CompTox

DTXSID7052862


InChI Key	VYNOULHXXDFBLU-UHFFFAOYSA-N
Smiles	CC(C)(NC(O)=NCc1ccccc1Cl)c1ccccc1
InChI	InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)

InChI Key

VYNOULHXXDFBLU-UHFFFAOYSA-N

Smiles

CC(C)(NC(O)=NCc1ccccc1Cl)c1ccccc1

InChI

InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)

Property Name	Value
Molecular Formula	C17H19Cl1N2O1
Molecular Weight	302.12
AlogP	4.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	44.62
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H19Cl1N2O1

Molecular Weight

302.12

AlogP

4.28

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

44.62

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	99485-76-4
NORMAN SUSDAT
FDA SRS	82H75W2NPD
PubChem	11709249
ChemSpider	9883971.0

Resources

Reference

CAS NUMBER

99485-76-4

NORMAN SUSDAT

FDA SRS

82H75W2NPD

PubChem

11709249

ChemSpider

9883971.0

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

CUMYLURON

Structure

Physicochemical Descriptors

Cross References