EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00239772

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00239772


InChI Key	XQXHWLUNAJQYRV-SNVBAGLBSA-N
Smiles	OC(=O)[C@H](NC(=O)OCC=C)c1cc(Cl)c(O)cc1
InChI	InChI=1S/C12H12ClNO5/c1-2-5-19-12(18)14-10(11(16)17)7-3-4-9(15)8(13)6-7/h2-4,6,10,15H,1,5H2,(H,14,18)(H,16,17)/t10-/m1/s1

InChI Key

XQXHWLUNAJQYRV-SNVBAGLBSA-N

Smiles

OC(=O)[C@H](NC(=O)OCC=C)c1cc(Cl)c(O)cc1

InChI

InChI=1S/C12H12ClNO5/c1-2-5-19-12(18)14-10(11(16)17)7-3-4-9(15)8(13)6-7/h2-4,6,10,15H,1,5H2,(H,14,18)(H,16,17)/t10-/m1/s1

Property Name	Value
Molecular Formula	C12H12Cl1N1O5
Molecular Weight	285.04
AlogP	2.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	99.35
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H12Cl1N1O5

Molecular Weight

285.04

AlogP

2.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

99.35

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93841-52-2
NORMAN SUSDAT
PubChem	21149736
ChemSpider	2289077.0

Resources

Reference

CAS NUMBER

93841-52-2

NORMAN SUSDAT

PubChem

21149736

ChemSpider

2289077.0

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

(R)-(((ALLYLOXY)CARBONYL)AMINO)(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References