EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A8CO1VZK2Z
EPA CompTox	DTXSID4046490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A8CO1VZK2Z

EPA CompTox

DTXSID4046490


InChI Key	UMJHTFHIQDEGKB-UHFFFAOYSA-N
Smiles	COc1c(O)c(cc(CC=C)c1)C(=O)NCCO
InChI	InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)

InChI Key

UMJHTFHIQDEGKB-UHFFFAOYSA-N

Smiles

COc1c(O)c(cc(CC=C)c1)C(=O)NCCO

InChI

InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)

Property Name	Value
Molecular Formula	C13H17N1O4
Molecular Weight	251.12
AlogP	1.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	82.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H17N1O4

Molecular Weight

251.12

AlogP

1.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

82.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	26750-81-2
NORMAN SUSDAT
FDA SRS	A8CO1VZK2Z
PubChem	71916
ChemSpider	64927.0

Resources

Reference

CAS NUMBER

26750-81-2

NORMAN SUSDAT

FDA SRS

A8CO1VZK2Z

PubChem

71916

ChemSpider

64927.0

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

ALIBENDOL

Structure

Physicochemical Descriptors

Cross References