EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RYP45ATG9F
EPA CompTox	DTXSID3074076

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RYP45ATG9F

EPA CompTox

DTXSID3074076


InChI Key	BESOJICOWPJPLC-UHFFFAOYSA-N
Smiles	CC(C)(C(Cl)Cl)C(=O)O
InChI	InChI=1S/C5H8Cl2O2/c1-5(2,3(6)7)4(8)9/h3H,1-2H3,(H,8,9)

InChI Key

BESOJICOWPJPLC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H8Cl2O2/c1-5(2,3(6)7)4(8)9/h3H,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C5H8Cl2O2
Molecular Weight	169.99
AlogP	1.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H8Cl2O2

Molecular Weight

169.99

AlogP

1.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	64855-18-1
NORMAN SUSDAT
FDA SRS	RYP45ATG9F
PubChem	103039
ChemSpider	93091.0

Resources

Reference

CAS NUMBER

64855-18-1

NORMAN SUSDAT

FDA SRS

RYP45ATG9F

PubChem

103039

ChemSpider

93091.0

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

PROPANOIC ACID, 3,3-DICHLORO-2,2-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References