EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KUO32K2TRD

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KUO32K2TRD


InChI Key	OUNSOXPSCMCFHX-UHFFFAOYSA-N
Smiles	ClCCCCC(=O)NNC(=O)N1Cc2ccccc2Oc3ccc(Cl)cc13
InChI	InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26)

InChI Key

OUNSOXPSCMCFHX-UHFFFAOYSA-N

Smiles

ClCCCCC(=O)NNC(=O)N1Cc2ccccc2Oc3ccc(Cl)cc13

InChI

InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26)

Property Name	Value
Molecular Formula	C19H19Cl2N3O3
Molecular Weight	407.08
AlogP	5.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	77.65
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H19Cl2N3O3

Molecular Weight

407.08

AlogP

5.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

77.65

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	38955-22-5
NORMAN SUSDAT
FDA SRS	KUO32K2TRD

Resources

Reference

CAS NUMBER

38955-22-5

NORMAN SUSDAT

FDA SRS

KUO32K2TRD

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...

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Last update: Monday, 3 November 2025

PINADOLINE

Structure

Physicochemical Descriptors

Cross References