EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R81X549E70
EPA CompTox	DTXSID6046349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R81X549E70

EPA CompTox

DTXSID6046349


InChI Key	GEFQWZLICWMTKF-CDUCUWFYSA-N
Smiles	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChI	InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1

InChI Key

GEFQWZLICWMTKF-CDUCUWFYSA-N

Smiles

C[C@H](N)[C@H](O)c1ccc(O)c(O)c1

InChI

InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1

Property Name	Value
Molecular Formula	C9H13NO3
Molecular Weight	183.09
AlogP	0.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.71
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H13NO3

Molecular Weight

183.09

AlogP

0.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.71

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	829-74-3
NORMAN SUSDAT
FDA SRS	R81X549E70
PubChem	164739

Resources

Reference

CAS NUMBER

829-74-3

NORMAN SUSDAT

FDA SRS

R81X549E70

PubChem

164739

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

NORDEFRIN

Structure

Physicochemical Descriptors

Cross References