EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CDC25Z3BYJ
EPA CompTox	DTXSID9064714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CDC25Z3BYJ

EPA CompTox

DTXSID9064714


InChI Key	NUJHTYRNHYOUKO-UHFFFAOYSA-N
Smiles	CC(C)(Cl)C(=O)c1ccccc1
InChI	InChI=1S/C10H11ClO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3

InChI Key

NUJHTYRNHYOUKO-UHFFFAOYSA-N

Smiles

CC(C)(Cl)C(=O)c1ccccc1

InChI

InChI=1S/C10H11ClO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C10H11Cl1O1
Molecular Weight	182.05
AlogP	2.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H11Cl1O1

Molecular Weight

182.05

AlogP

2.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7473-99-6
NORMAN SUSDAT
FDA SRS	CDC25Z3BYJ
PubChem	81985
ChemSpider	73990.0

Resources

Reference

CAS NUMBER

7473-99-6

NORMAN SUSDAT

FDA SRS

CDC25Z3BYJ

PubChem

81985

ChemSpider

73990.0

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

1-PROPANONE, 2-CHLORO-2-METHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References