EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TZT47QAU4U
EPA CompTox	DTXSID90198480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TZT47QAU4U

EPA CompTox

DTXSID90198480


InChI Key	NNKFIFOSLJJRES-UHFFFAOYSA-N
Smiles	Cc1ccc(C)n1c1ccc(Cl)cc1
InChI	InChI=1S/C12H12ClN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3

InChI Key

NNKFIFOSLJJRES-UHFFFAOYSA-N

Smiles

Cc1ccc(C)n1c1ccc(Cl)cc1

InChI

InChI=1S/C12H12ClN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C12H12Cl1N1
Molecular Weight	205.07
AlogP	3.75
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	4.93
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12Cl1N1

Molecular Weight

205.07

AlogP

3.75

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

4.93

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5044-23-5
NORMAN SUSDAT
FDA SRS	TZT47QAU4U
PubChem	78742
ChemSpider	71085.0

Resources

Reference

CAS NUMBER

5044-23-5

NORMAN SUSDAT

FDA SRS

TZT47QAU4U

PubChem

78742

ChemSpider

71085.0

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-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE

Structure

Physicochemical Descriptors

Cross References