EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4VDX81E00W
EPA CompTox	DTXSID6061446

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4VDX81E00W

EPA CompTox

DTXSID6061446


InChI Key	ISOLMABRZPQKOV-UHFFFAOYSA-N
Smiles	CCOC(=O)C(NC(=O)C)C(=O)OCC
InChI	InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)

InChI Key

ISOLMABRZPQKOV-UHFFFAOYSA-N

Smiles

CCOC(=O)C(NC(=O)C)C(=O)OCC

InChI

InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H15N1O5
Molecular Weight	217.1
AlogP	0.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H15N1O5

Molecular Weight

217.1

AlogP

0.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

85.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1068-90-2
NORMAN SUSDAT
FDA SRS	4VDX81E00W
PubChem	14041
ChemSpider	13422.0

Resources

Reference

CAS NUMBER

1068-90-2

NORMAN SUSDAT

FDA SRS

4VDX81E00W

PubChem

14041

ChemSpider

13422.0

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

PROPANEDIOIC ACID, 2-(ACETYLAMINO)-, 1,3-DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References