EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J356A16LLK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J356A16LLK


InChI Key	UDNUCVYCLQJJBY-YTFSRNRJSA-N
Smiles	CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChI	InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1

InChI Key

UDNUCVYCLQJJBY-YTFSRNRJSA-N

Smiles

CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C

InChI

InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1

Property Name	Value
Molecular Formula	C23H35N1O2
Molecular Weight	357.27
AlogP	4.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	40.54
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H35N1O2

Molecular Weight

357.27

AlogP

4.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

40.54

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	71461-18-2
NORMAN SUSDAT
FDA SRS	J356A16LLK

Resources

Reference

CAS NUMBER

71461-18-2

NORMAN SUSDAT

FDA SRS

J356A16LLK

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

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