EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5SC7JMC614
EPA CompTox	DTXSID90232373

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5SC7JMC614

EPA CompTox

DTXSID90232373


InChI Key	LBGGAUWOOUUZMV-UHFFFAOYSA-N
Smiles	Cc1c(N)cc(cc1)C(=O)OCCCl
InChI	InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3

InChI Key

LBGGAUWOOUUZMV-UHFFFAOYSA-N

Smiles

Cc1c(N)cc(cc1)C(=O)OCCCl

InChI

InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3

Property Name	Value
Molecular Formula	C10H12Cl1N1O2
Molecular Weight	213.06
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	52.32
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12Cl1N1O2

Molecular Weight

213.06

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

52.32

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	83488-00-0
NORMAN SUSDAT
FDA SRS	5SC7JMC614
PubChem	21889406
ChemSpider	10637652.0

Resources

Reference

CAS NUMBER

83488-00-0

NORMAN SUSDAT

FDA SRS

5SC7JMC614

PubChem

21889406

ChemSpider

10637652.0

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

2'-CHLOROETHYL 3-AMINO-4-METHYLBENZOATE

Structure

Physicochemical Descriptors

Cross References