EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BDL7R8N38D
EPA CompTox	DTXSID10234394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BDL7R8N38D

EPA CompTox

DTXSID10234394


InChI Key	PPVFOZYARYOARE-UHFFFAOYSA-N
Smiles	COc1c(OCCOCCOCCN2CCCCC2)cccc1
InChI	InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3

InChI Key

PPVFOZYARYOARE-UHFFFAOYSA-N

Smiles

COc1c(OCCOCCOCCN2CCCCC2)cccc1

InChI

InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3

Property Name	Value
Molecular Formula	C18H29N1O4
Molecular Weight	323.21
AlogP	2.59
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	40.16
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H29N1O4

Molecular Weight

323.21

AlogP

2.59

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

40.16

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	852-42-6
NORMAN SUSDAT
FDA SRS	BDL7R8N38D
PubChem	70066
ChemSpider	63255.0

Resources

Reference

CAS NUMBER

852-42-6

NORMAN SUSDAT

FDA SRS

BDL7R8N38D

PubChem

70066

ChemSpider

63255.0

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

GUAIAPATE

Structure

Physicochemical Descriptors

Cross References