EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5FQ825URV5
EPA CompTox	DTXSID5065433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5FQ825URV5

EPA CompTox

DTXSID5065433


InChI Key	CAZPRAORHCOIHC-UHFFFAOYSA-N
Smiles	CC(C)(CO)CCl
InChI	InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3

InChI Key

CAZPRAORHCOIHC-UHFFFAOYSA-N

Smiles

CC(C)(CO)CCl

InChI

InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C5H11Cl1O1
Molecular Weight	122.05
AlogP	1.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H11Cl1O1

Molecular Weight

122.05

AlogP

1.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	13401-56-4
NORMAN SUSDAT
FDA SRS	5FQ825URV5
PubChem	83407
ChemSpider	75261.0

Resources

Reference

CAS NUMBER

13401-56-4

NORMAN SUSDAT

FDA SRS

5FQ825URV5

PubChem

83407

ChemSpider

75261.0

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-PROPANOL, 3-CHLORO-2,2-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References