EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	808OB0P3PW
EPA CompTox	DTXSID40202586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

808OB0P3PW

EPA CompTox

DTXSID40202586


InChI Key	BUEXVFFGVMTYSY-UHFFFAOYSA-N
Smiles	Oc1c(O)cc(CC(=O)Cl)cc1
InChI	InChI=1S/C8H7ClO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

InChI Key

BUEXVFFGVMTYSY-UHFFFAOYSA-N

Smiles

Oc1c(O)cc(CC(=O)Cl)cc1

InChI

InChI=1S/C8H7ClO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

Property Name	Value
Molecular Formula	C8H7Cl1O3
Molecular Weight	186.01
AlogP	1.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Cl1O3

Molecular Weight

186.01

AlogP

1.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54234-59-2
NORMAN SUSDAT
FDA SRS	808OB0P3PW
PubChem	3016861
ChemSpider	2284717.0

Resources

Reference

CAS NUMBER

54234-59-2

NORMAN SUSDAT

FDA SRS

808OB0P3PW

PubChem

3016861

ChemSpider

2284717.0

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...

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Last update: Monday, 3 November 2025

(3,4-DIHYDROXYPHENYL)ACETYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References