EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AD976O32NP
EPA CompTox	DTXSID00198431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AD976O32NP

EPA CompTox

DTXSID00198431


InChI Key	IWRWBPHDNQRSIN-UHFFFAOYSA-N
Smiles	CCOc1cc(OCC)cc(Cl)c1
InChI	InChI=1S/C10H13ClO2/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7H,3-4H2,1-2H3

InChI Key

IWRWBPHDNQRSIN-UHFFFAOYSA-N

Smiles

CCOc1cc(OCC)cc(Cl)c1

InChI

InChI=1S/C10H13ClO2/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H13Cl1O2
Molecular Weight	200.06
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13Cl1O2

Molecular Weight

200.06

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	50375-08-1
NORMAN SUSDAT
FDA SRS	AD976O32NP
PubChem	3016518
ChemSpider	2284453.0

Resources

Reference

CAS NUMBER

50375-08-1

NORMAN SUSDAT

FDA SRS

AD976O32NP

PubChem

3016518

ChemSpider

2284453.0

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...

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

Last update: Monday, 3 November 2025

1-CHLORO-3,5-DIETHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References