EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67R3L2L9J7
EPA CompTox	DTXSID10203924

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67R3L2L9J7

EPA CompTox

DTXSID10203924


InChI Key	DSGKWFGEUBCEIE-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(cccc1)C(=O)Cl
InChI	InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3

InChI Key

DSGKWFGEUBCEIE-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(cccc1)C(=O)Cl

InChI

InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7Cl1O3
Molecular Weight	198.01
AlogP	1.99
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7Cl1O3

Molecular Weight

198.01

AlogP

1.99

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5538-51-2
NORMAN SUSDAT
FDA SRS	67R3L2L9J7
PubChem	79668
ChemSpider	6180.0

Resources

Reference

CAS NUMBER

5538-51-2

NORMAN SUSDAT

FDA SRS

67R3L2L9J7

PubChem

79668

ChemSpider

6180.0

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

2-ACETOXYBENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References