EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38C836J57Z
EPA CompTox	DTXSID00878140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38C836J57Z

EPA CompTox

DTXSID00878140


InChI Key	IBALRBWGSVJPAP-FXBPSFAMSA-N
Smiles	OC(=N)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O
InChI	InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17-

InChI Key

IBALRBWGSVJPAP-FXBPSFAMSA-N

Smiles

OC(=N)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O

InChI

InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17-

Property Name	Value
Molecular Formula	C17H16Cl1F1N2O2
Molecular Weight	334.09
AlogP	4.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	76.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16Cl1F1N2O2

Molecular Weight

334.09

AlogP

4.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

76.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	62666-20-0
NORMAN SUSDAT
FDA SRS	38C836J57Z
ChemSpider	10642379.0

Resources

Reference

CAS NUMBER

62666-20-0

NORMAN SUSDAT

FDA SRS

38C836J57Z

ChemSpider

10642379.0

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

PROGABIDE

Structure

Physicochemical Descriptors

Cross References