EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SKQ435QCP5
EPA CompTox	DTXSID30152283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SKQ435QCP5

EPA CompTox

DTXSID30152283


InChI Key	IHBWXJXQXPFUAE-UHFFFAOYSA-N
Smiles	OC(=O)COc1c(cccc1)C(=O)NCC=C
InChI	InChI=1S/C12H13NO4/c1-2-7-13-12(16)9-5-3-4-6-10(9)17-8-11(14)15/h2-6H,1,7-8H2,(H,13,16)(H,14,15)

InChI Key

IHBWXJXQXPFUAE-UHFFFAOYSA-N

Smiles

OC(=O)COc1c(cccc1)C(=O)NCC=C

InChI

InChI=1S/C12H13NO4/c1-2-7-13-12(16)9-5-3-4-6-10(9)17-8-11(14)15/h2-6H,1,7-8H2,(H,13,16)(H,14,15)

Property Name	Value
Molecular Formula	C12H13N1O4
Molecular Weight	235.08
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	79.12
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H13N1O4

Molecular Weight

235.08

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

79.12

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	119-45-9
NORMAN SUSDAT
FDA SRS	SKQ435QCP5
PubChem	67066
ChemSpider	60417.0

Resources

Reference

CAS NUMBER

119-45-9

NORMAN SUSDAT

FDA SRS

SKQ435QCP5

PubChem

67066

ChemSpider

60417.0

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

(2-((ALLYLAMINO)CARBONYL)PHENOXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References