EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	889I657R9P
EPA CompTox	DTXSID701314239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

889I657R9P

EPA CompTox

DTXSID701314239


InChI Key	PLXKZKLXYHLWHR-UHFFFAOYSA-N
Smiles	CNC(CC(C)C)C1(CCC1)c1ccc(Cl)cc1
InChI	InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3

InChI Key

PLXKZKLXYHLWHR-UHFFFAOYSA-N

Smiles

CNC(CC(C)C)C1(CCC1)c1ccc(Cl)cc1

InChI

InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3

Property Name	Value
Molecular Formula	C16H24Cl1N1
Molecular Weight	265.16
AlogP	4.4
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	12.03
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H24Cl1N1

Molecular Weight

265.16

AlogP

4.4

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

12.03

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	168835-59-4
NORMAN SUSDAT
FDA SRS	889I657R9P
PubChem	10199199
ChemSpider	8374698.0

Resources

Reference

CAS NUMBER

168835-59-4

NORMAN SUSDAT

FDA SRS

889I657R9P

PubChem

10199199

ChemSpider

8374698.0

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

DESMETHYLSIBUTRAMINE

Structure

Physicochemical Descriptors

Cross References