EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4XV7PTW3FZ
EPA CompTox	DTXSID30861747

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4XV7PTW3FZ

EPA CompTox

DTXSID30861747


InChI Key	CGYQGGSMYNXXIV-UHFFFAOYSA-N
Smiles	O=C(OCCN1CCCCC1)C(N2CCCCC2)c3ccccc3
InChI	InChI=1S/C20H30N2O2/c23-20(24-17-16-21-12-6-2-7-13-21)19(18-10-4-1-5-11-18)22-14-8-3-9-15-22/h1,4-5,10-11,19H,2-3,6-9,12-17H2

InChI Key

CGYQGGSMYNXXIV-UHFFFAOYSA-N

Smiles

O=C(OCCN1CCCCC1)C(N2CCCCC2)c3ccccc3

InChI

InChI=1S/C20H30N2O2/c23-20(24-17-16-21-12-6-2-7-13-21)19(18-10-4-1-5-11-18)22-14-8-3-9-15-22/h1,4-5,10-11,19H,2-3,6-9,12-17H2

Property Name	Value
Molecular Formula	C20H30N2O2
Molecular Weight	330.23
AlogP	3.24
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	32.78
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H30N2O2

Molecular Weight

330.23

AlogP

3.24

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

32.78

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	117-30-6
NORMAN SUSDAT
FDA SRS	4XV7PTW3FZ

Resources

Reference

CAS NUMBER

117-30-6

NORMAN SUSDAT

FDA SRS

4XV7PTW3FZ

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

DIPIPROVERINE

Structure

Physicochemical Descriptors

Cross References