EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6T3HO6F2VP
EPA CompTox	DTXSID1047102

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6T3HO6F2VP

EPA CompTox

DTXSID1047102


InChI Key	BFAQRUGPWJVQDA-WFBUOHSLSA-N
Smiles	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1.CC(=O)O
InChI	InChI=1/C20H31N.C2H4O2/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-2(3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H3,(H,3,4)

InChI Key

BFAQRUGPWJVQDA-WFBUOHSLSA-N

Smiles

CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1.CC(=O)O

InChI

InChI=1/C20H31N.C2H4O2/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-2(3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H3,(H,3,4)

Property Name	Value
Molecular Formula	C22H35NO2
Molecular Weight	345.27
AlogP	4.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	63.32
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H35NO2

Molecular Weight

345.27

AlogP

4.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

63.32

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2026-24-6
NORMAN SUSDAT
FDA SRS	6T3HO6F2VP

Resources

Reference

CAS NUMBER

2026-24-6

NORMAN SUSDAT

FDA SRS

6T3HO6F2VP

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

DEHYDROABIETYLAMINE ACETATE

Structure

Physicochemical Descriptors

Cross References