EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70241423

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70241423


InChI Key	GKFRQFYVSXXTFY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChI	InChI=1S/C21H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(25)18-17-19(24)23-21(26)22-18/h17H,2-16H2,1H3,(H2,22,23,24,26)

InChI Key

GKFRQFYVSXXTFY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1

InChI

InChI=1S/C21H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(25)18-17-19(24)23-21(26)22-18/h17H,2-16H2,1H3,(H2,22,23,24,26)

Property Name	Value
Molecular Formula	C21H36N2O4
Molecular Weight	380.27
AlogP	5.53
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	92.54
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H36N2O4

Molecular Weight

380.27

AlogP

5.53

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

92.54

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	94313-99-2
NORMAN SUSDAT
PubChem	216233
ChemSpider	187434.0

Resources

Reference

CAS NUMBER

94313-99-2

NORMAN SUSDAT

PubChem

216233

ChemSpider

187434.0

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

HEXADECYL 1,2,3,6-TETRAHYDRO-2,6-DIOXOPYRIMIDINE-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References