EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50949798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50949798


InChI Key	MCVBDJMXSHYJAZ-UHFFFAOYSA-N
Smiles	O=C(Cl)C(C(=O)OC=1C=CC=CC1)C=2C=CC=CC2
InChI	InChI=1/C15H11ClO3/c16-14(17)13(11-7-3-1-4-8-11)15(18)19-12-9-5-2-6-10-12/h1-10,13H

InChI Key

MCVBDJMXSHYJAZ-UHFFFAOYSA-N

Smiles

O=C(Cl)C(C(=O)OC=1C=CC=CC1)C=2C=CC=CC2

InChI

InChI=1/C15H11ClO3/c16-14(17)13(11-7-3-1-4-8-11)15(18)19-12-9-5-2-6-10-12/h1-10,13H

Property Name	Value
Molecular Formula	C15H11ClO3
Molecular Weight	274.04
AlogP	3.14
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H11ClO3

Molecular Weight

274.04

AlogP

3.14

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	27031-18-1
NORMAN SUSDAT
PubChem	12771215

Resources

Reference

CAS NUMBER

27031-18-1

NORMAN SUSDAT

PubChem

12771215

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...

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Last update: Monday, 3 November 2025

PHENYL (CHLOROFORMYL)PHENYLACETATE

Structure

Physicochemical Descriptors

Cross References