EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WR2XY2Y23P
EPA CompTox	DTXSID40148354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WR2XY2Y23P

EPA CompTox

DTXSID40148354


InChI Key	MWZPENIJLUWBSY-VIFPVBQESA-N
Smiles	COC(=O)C(CC1=CC=C(C=C1)O)N
InChI	InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

InChI Key

MWZPENIJLUWBSY-VIFPVBQESA-N

Smiles

COC(=O)C(CC1=CC=C(C=C1)O)N

InChI

InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

Property Name	Value
Molecular Formula	C10H13N1O3
Molecular Weight	195.09
AlogP	0.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	72.55
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H13N1O3

Molecular Weight

195.09

AlogP

0.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

72.55

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1080-06-4
NORMAN SUSDAT
FDA SRS	WR2XY2Y23P
PubChem	70652
ChemSpider	16377.0

Resources

Reference

CAS NUMBER

1080-06-4

NORMAN SUSDAT

FDA SRS

WR2XY2Y23P

PubChem

70652

ChemSpider

16377.0

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...

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Last update: Monday, 3 November 2025

TYROSINE METHYL ESTER

Structure

Physicochemical Descriptors

Cross References