EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40884982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40884982


InChI Key	BYAAUZDTUKVBDS-UHFFFAOYSA-N
Smiles	ClCC(O)COCCCCCCCCCCCC
InChI	InChI=1/C15H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3

InChI Key

BYAAUZDTUKVBDS-UHFFFAOYSA-N

Smiles

ClCC(O)COCCCCCCCCCCCC

InChI

InChI=1/C15H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3

Property Name	Value
Molecular Formula	C15H31ClO2
Molecular Weight	278.2
AlogP	4.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	29.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H31ClO2

Molecular Weight

278.2

AlogP

4.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

29.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17677-15-5
NORMAN SUSDAT
PubChem	86606

Resources

Reference

CAS NUMBER

17677-15-5

NORMAN SUSDAT

PubChem

86606

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-CHLORO-3-(DODECYLOXY)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References