EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80893699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80893699


InChI Key	CGKQFIWIPSIVAS-UHFFFAOYSA-N
Smiles	COc1cc(CCN)c(OC)cc1Cl
InChI	InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

InChI Key

CGKQFIWIPSIVAS-UHFFFAOYSA-N

Smiles

COc1cc(CCN)c(OC)cc1Cl

InChI

InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

Property Name	Value
Molecular Formula	C10H14Cl1N1O2
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

C10H14Cl1N1O2

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	88441-14-9
NORMAN SUSDAT
PubChem	29979100
ChemSpider	21106221.0

Resources

Reference

CAS NUMBER

88441-14-9

NORMAN SUSDAT

PubChem

29979100

ChemSpider

21106221.0

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-(4-CHLORO-2,5-DIMETHOXYPHENYL)-2-AMINOETHANE (2C-C)

Structure

Physicochemical Descriptors

Cross References