EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z927X3UJ2W
EPA CompTox	DTXSID9046289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z927X3UJ2W

EPA CompTox

DTXSID9046289


InChI Key	YTBNTDMBGXAOCG-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)n(C)c2ccc(O)cc12
InChI	InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3

InChI Key

YTBNTDMBGXAOCG-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)n(C)c2ccc(O)cc12

InChI

InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3

Property Name	Value
Molecular Formula	C13H15N1O3
Molecular Weight	233.11
AlogP	2.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	51.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H15N1O3

Molecular Weight

233.11

AlogP

2.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

51.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15574-49-9
NORMAN SUSDAT
FDA SRS	Z927X3UJ2W
PubChem	616236
ChemSpider	535573.0

Resources

Reference

CAS NUMBER

15574-49-9

NORMAN SUSDAT

FDA SRS

Z927X3UJ2W

PubChem

616236

ChemSpider

535573.0

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

MECARBINATE

Structure

Physicochemical Descriptors

Cross References