EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240330


InChI Key	MMHPAYMHNWFIQL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)N(C)CC(=O)OCc1cc(=O)c(O)co1
InChI	InChI=1S/C21H33NO6/c1-3-4-5-6-7-8-9-10-11-12-20(25)22(2)14-21(26)28-15-17-13-18(23)19(24)16-27-17/h13,16,24H,3-12,14-15H2,1-2H3

InChI Key

MMHPAYMHNWFIQL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)N(C)CC(=O)OCc1cc(=O)c(O)co1

InChI

InChI=1S/C21H33NO6/c1-3-4-5-6-7-8-9-10-11-12-20(25)22(2)14-21(26)28-15-17-13-18(23)19(24)16-27-17/h13,16,24H,3-12,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C21H33N1O6
Molecular Weight	395.23
AlogP	3.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	97.05
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H33N1O6

Molecular Weight

395.23

AlogP

3.77

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

97.05

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94030-74-7
NORMAN SUSDAT
PubChem	44151543
ChemSpider	26552376.0

Resources

Reference

CAS NUMBER

94030-74-7

NORMAN SUSDAT

PubChem

44151543

ChemSpider

26552376.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(5-HYDROXY-4-OXO-4H-PYRAN-2-YL)METHYL N-METHYL-N-(1-OXODODECYL)AMINOACETATE

Structure

Physicochemical Descriptors

Cross References