EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RG7FY73ZAA
EPA CompTox	DTXSID50860757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RG7FY73ZAA

EPA CompTox

DTXSID50860757


InChI Key	YQYUWUKDEVZFDB-UHFFFAOYSA-N
Smiles	CC(CC1=CC2=C(C(=C1)OC)OCO2)N
InChI	InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

InChI Key

YQYUWUKDEVZFDB-UHFFFAOYSA-N

Smiles

CC(CC1=CC2=C(C(=C1)OC)OCO2)N

InChI

InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

Property Name	Value
Molecular Formula	C11H15N1O3
Molecular Weight	209.11
AlogP	1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	53.71
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H15N1O3

Molecular Weight

209.11

AlogP

1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

53.71

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13674-05-0
NORMAN SUSDAT
FDA SRS	RG7FY73ZAA
PubChem	26175
ChemSpider	24386.0

Resources

Reference

CAS NUMBER

13674-05-0

NORMAN SUSDAT

FDA SRS

RG7FY73ZAA

PubChem

26175

ChemSpider

24386.0

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

MMDA

Structure

Physicochemical Descriptors

Cross References