EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OHA74571QT
EPA CompTox	DTXSID6057952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OHA74571QT

EPA CompTox

DTXSID6057952


InChI Key	WPALTCMYPARVNV-UHFFFAOYSA-N
Smiles	CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
InChI	InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)

InChI Key

WPALTCMYPARVNV-UHFFFAOYSA-N

Smiles

CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl

InChI

InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)

Property Name	Value
Molecular Formula	C21H22Cl1N3O2
Molecular Weight	383.14
AlogP	4.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	56.15
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H22Cl1N3O2

Molecular Weight

383.14

AlogP

4.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

56.15

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	129558-76-5
NORMAN SUSDAT
FDA SRS	OHA74571QT
PubChem	10110536
ChemSpider	8286062.0

Resources

Reference

CAS NUMBER

129558-76-5

NORMAN SUSDAT

FDA SRS

OHA74571QT

PubChem

10110536

ChemSpider

8286062.0

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

TOLFENPYRAD

Structure

Physicochemical Descriptors

Cross References