EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4X29D6T3PG
EPA CompTox	DTXSID20986478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4X29D6T3PG

EPA CompTox

DTXSID20986478


InChI Key	YTKGUKHQYUHYTQ-UHFFFAOYSA-N
Smiles	ClC1=C(OC)C(OC)=CC=C1CCN
InChI	InChI=1/C10H14ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3

InChI Key

YTKGUKHQYUHYTQ-UHFFFAOYSA-N

Smiles

ClC1=C(OC)C(OC)=CC=C1CCN

InChI

InChI=1/C10H14ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3

Property Name	Value
Molecular Formula	C10H14ClNO2
Molecular Weight	215.07
AlogP	1.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	44.48
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14ClNO2

Molecular Weight

215.07

AlogP

1.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

44.48

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67287-36-9
NORMAN SUSDAT
FDA SRS	4X29D6T3PG
PubChem	3017752

Resources

Reference

CAS NUMBER

67287-36-9

NORMAN SUSDAT

FDA SRS

4X29D6T3PG

PubChem

3017752

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

2-CHLORO-3,4-DIMETHOXYPHENETHYLAMINE

Structure

Physicochemical Descriptors

Cross References