EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RMX6S6JFX9
EPA CompTox	DTXSID70168782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RMX6S6JFX9

EPA CompTox

DTXSID70168782


InChI Key	UYQPSKUPEXAQRJ-UHFFFAOYSA-N
Smiles	ClCc1ccc(OCc2ccccc2)cc1
InChI	InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2

InChI Key

UYQPSKUPEXAQRJ-UHFFFAOYSA-N

Smiles

ClCc1ccc(OCc2ccccc2)cc1

InChI

InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2

Property Name	Value
Molecular Formula	C14H13Cl1O1
Molecular Weight	232.07
AlogP	4.0
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H13Cl1O1

Molecular Weight

232.07

AlogP

4.0

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1700-30-7
NORMAN SUSDAT
FDA SRS	RMX6S6JFX9
PubChem	70042
ChemSpider	63232.0

Resources

Reference

CAS NUMBER

1700-30-7

NORMAN SUSDAT

FDA SRS

RMX6S6JFX9

PubChem

70042

ChemSpider

63232.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-BENZYLOXYBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References