EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3B5J9TG94X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3B5J9TG94X


InChI Key	AHDBQMJRRXVRDY-UHFFFAOYSA-N
Smiles	CC1(C)CN(CCN2CCN(C2=O)c3cccc(Cl)c3)C1
InChI	InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3

InChI Key

AHDBQMJRRXVRDY-UHFFFAOYSA-N

Smiles

CC1(C)CN(CCN2CCN(C2=O)c3cccc(Cl)c3)C1

InChI

InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H22Cl1N3O1
Molecular Weight	307.15
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22Cl1N3O1

Molecular Weight

307.15

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	51940-78-4
NORMAN SUSDAT
FDA SRS	3B5J9TG94X

Resources

Reference

CAS NUMBER

51940-78-4

NORMAN SUSDAT

FDA SRS

3B5J9TG94X

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

ZETIDOLINE

Structure

Physicochemical Descriptors

Cross References