EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33PYD9NB2F
EPA CompTox	DTXSID6066735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33PYD9NB2F

EPA CompTox

DTXSID6066735


InChI Key	XZSVYPVMTCFPMI-UHFFFAOYSA-N
Smiles	CCCCOC(=O)/C(=C(Cl)/C(Cl)(Cl)Cl)/Cl
InChI	InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)5(9)6(10)8(11,12)13/h2-4H2,1H3/b6-5+

InChI Key

XZSVYPVMTCFPMI-UHFFFAOYSA-N

Smiles

CCCCOC(=O)/C(=C(Cl)/C(Cl)(Cl)Cl)/Cl

InChI

InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)5(9)6(10)8(11,12)13/h2-4H2,1H3/b6-5+

Property Name	Value
Molecular Formula	C8H9Cl5O2
Molecular Weight	311.9
AlogP	4.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9Cl5O2

Molecular Weight

311.9

AlogP

4.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	21824-93-1
NORMAN SUSDAT
FDA SRS	33PYD9NB2F
PubChem	89537
ChemSpider	80808.0

Resources

Reference

CAS NUMBER

21824-93-1

NORMAN SUSDAT

FDA SRS

33PYD9NB2F

PubChem

89537

ChemSpider

80808.0

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-BUTENOIC ACID, 2,3,4,4,4-PENTACHLORO-, BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References