EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99W15EH2M3
EPA CompTox	DTXSID3041794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99W15EH2M3

EPA CompTox

DTXSID3041794


InChI Key	COYBRKAVBMYYSF-UHFFFAOYSA-N
Smiles	CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2
InChI	InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

InChI Key

COYBRKAVBMYYSF-UHFFFAOYSA-N

Smiles

CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2

InChI

InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

Property Name	Value
Molecular Formula	C18H22Cl1N1O3
Molecular Weight	335.13
AlogP	4.78
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	48.42
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H22Cl1N1O3

Molecular Weight

335.13

AlogP

4.78

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

48.42

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	99607-70-2
NORMAN SUSDAT
FDA SRS	99W15EH2M3
PubChem	93528
ChemSpider	84430.0

Resources

Reference

CAS NUMBER

99607-70-2

NORMAN SUSDAT

FDA SRS

99W15EH2M3

PubChem

93528

ChemSpider

84430.0

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

CLOQUINTOCET-MEXYL

Structure

Physicochemical Descriptors

Cross References