EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6K6RDG5EYX
EPA CompTox	DTXSID60179564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6K6RDG5EYX

EPA CompTox

DTXSID60179564


InChI Key	OLJXRTRRJSMURJ-UHFFFAOYSA-N
Smiles	COc1c(ccc(N)c1)C(=O)O
InChI	InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)

InChI Key

OLJXRTRRJSMURJ-UHFFFAOYSA-N

Smiles

COc1c(ccc(N)c1)C(=O)O

InChI

InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	0.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.55
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

0.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.55

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2486-80-8
NORMAN SUSDAT
FDA SRS	6K6RDG5EYX
PubChem	75599
ChemSpider	68123.0

Resources

Reference

CAS NUMBER

2486-80-8

NORMAN SUSDAT

FDA SRS

6K6RDG5EYX

PubChem

75599

ChemSpider

68123.0

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

4-AMINO-O-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References