EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3NP3W3Z5N8
EPA CompTox	DTXSID801258684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3NP3W3Z5N8

EPA CompTox

DTXSID801258684


InChI Key	IJDHTIMWHATBKH-UHFFFAOYSA-N
Smiles	O=C(OC(C)CCCCCC)CCl
InChI	InChI=1/C10H19ClO2/c1-3-4-5-6-7-9(2)13-10(12)8-11/h9H,3-8H2,1-2H3

InChI Key

IJDHTIMWHATBKH-UHFFFAOYSA-N

Smiles

O=C(OC(C)CCCCCC)CCl

InChI

InChI=1/C10H19ClO2/c1-3-4-5-6-7-9(2)13-10(12)8-11/h9H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C10H19ClO2
Molecular Weight	206.11
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H19ClO2

Molecular Weight

206.11

AlogP

3.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	20411-47-6
NORMAN SUSDAT
FDA SRS	3NP3W3Z5N8
PubChem	89333

Resources

Reference

CAS NUMBER

20411-47-6

NORMAN SUSDAT

FDA SRS

3NP3W3Z5N8

PubChem

89333

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-METHYLHEPTYL CHLOROACETATE

Structure

Physicochemical Descriptors

Cross References