EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZSQ38L3JGF
EPA CompTox	DTXSID8070049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZSQ38L3JGF

EPA CompTox

DTXSID8070049


InChI Key	BCSRQPDGMAVORY-UHFFFAOYSA-N
Smiles	CC(C)c1c(CCl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3

InChI Key

BCSRQPDGMAVORY-UHFFFAOYSA-N

Smiles

CC(C)c1c(CCl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3

Property Name	Value
Molecular Formula	C10H12Cl1N1O2
Molecular Weight	213.06
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	43.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12Cl1N1O2

Molecular Weight

213.06

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

43.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	64123-64-4
NORMAN SUSDAT
FDA SRS	ZSQ38L3JGF
PubChem	116547
ChemSpider	101530.0

Resources

Reference

CAS NUMBER

64123-64-4

NORMAN SUSDAT

FDA SRS

ZSQ38L3JGF

PubChem

116547

ChemSpider

101530.0

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-ISOPROPYL-5-NITROBENZYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References