EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	428409I84L
EPA CompTox	DTXSID50165895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

428409I84L

EPA CompTox

DTXSID50165895


InChI Key	CDPROXZBMHOBTQ-SJORKVTESA-N
Smiles	NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O
InChI	InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1

InChI Key

CDPROXZBMHOBTQ-SJORKVTESA-N

Smiles

NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O

InChI

InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1

Property Name	Value
Molecular Formula	C21H38N6O4
Molecular Weight	438.3
AlogP	1.21
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	164.13
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H38N6O4

Molecular Weight

438.3

AlogP

1.21

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

164.13

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	155415-08-0
NORMAN SUSDAT
FDA SRS	428409I84L

Resources

Reference

CAS NUMBER

155415-08-0

NORMAN SUSDAT

FDA SRS

428409I84L

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

INOGATRAN

Structure

Physicochemical Descriptors

Cross References