EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6331LJQ1Y6
EPA CompTox	DTXSID80170174

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6331LJQ1Y6

EPA CompTox

DTXSID80170174


InChI Key	RTHZICFVEFQDCR-UHFFFAOYSA-N
Smiles	CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O
InChI	InChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-23-17-19-25(21-22(26)27)20-18-24-16-14-12-10-8-6-4-2/h23-24H,3-21H2,1-2H3,(H,26,27)

InChI Key

RTHZICFVEFQDCR-UHFFFAOYSA-N

Smiles

CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O

InChI

InChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-23-17-19-25(21-22(26)27)20-18-24-16-14-12-10-8-6-4-2/h23-24H,3-21H2,1-2H3,(H,26,27)

Property Name	Value
Molecular Formula	C22H47N3O2
Molecular Weight	385.37
AlogP	4.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	22.0
Polar Surface Area	64.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H47N3O2

Molecular Weight

385.37

AlogP

4.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

22.0

Polar Surface Area

64.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	17670-95-0
NORMAN SUSDAT
FDA SRS	6331LJQ1Y6
PubChem	87219
ChemSpider	78680.0

Resources

Reference

CAS NUMBER

17670-95-0

NORMAN SUSDAT

FDA SRS

6331LJQ1Y6

PubChem

87219

ChemSpider

78680.0

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

BIS-CAPRYLYLAMINOETHYL GLYCINE

Structure

Physicochemical Descriptors

Cross References