EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83X500J040
EPA CompTox	DTXSID90184060

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83X500J040

EPA CompTox

DTXSID90184060


InChI Key	PLVPPLCLBIEYEA-AATRIKPKSA-N
Smiles	C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O
InChI	InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

InChI Key

PLVPPLCLBIEYEA-AATRIKPKSA-N

Smiles

C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O

InChI

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

Property Name	Value
Molecular Formula	C11H9N1O2
Molecular Weight	187.06
AlogP	2.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	53.09
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H9N1O2

Molecular Weight

187.06

AlogP

2.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

53.09

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	29953-71-7
NORMAN SUSDAT
FDA SRS	83X500J040
PubChem	5375048
ChemSpider	10607876.0

Resources

Reference

CAS NUMBER

29953-71-7

NORMAN SUSDAT

FDA SRS

83X500J040

PubChem

5375048

ChemSpider

10607876.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRANS-3-INDOLEACRYLIC ACID

Structure

Physicochemical Descriptors

Cross References