EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9L6B3W684
EPA CompTox	DTXSID7048322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9L6B3W684

EPA CompTox

DTXSID7048322


InChI Key	OXLZNBCNGJWPRV-UHFFFAOYSA-N
Smiles	OC(CNCCCCCCNCC(O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChI	InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

InChI Key

OXLZNBCNGJWPRV-UHFFFAOYSA-N

Smiles

OC(CNCCCCCCNCC(O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1

InChI

InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

Property Name	Value
Molecular Formula	C22H32N2O6
Molecular Weight	420.23
AlogP	2.02
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	13.0
Polar Surface Area	145.44
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H32N2O6

Molecular Weight

420.23

AlogP

2.02

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

13.0

Polar Surface Area

145.44

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3215-70-1
NORMAN SUSDAT
FDA SRS	G9L6B3W684
PubChem	3609
ChemSpider	3483.0

Resources

Reference

CAS NUMBER

3215-70-1

NORMAN SUSDAT

FDA SRS

G9L6B3W684

PubChem

3609

ChemSpider

3483.0

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

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Structure

Physicochemical Descriptors

Cross References