EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8PM2TLA6P4
EPA CompTox	DTXSID10206071

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8PM2TLA6P4

EPA CompTox

DTXSID10206071


InChI Key	XGOZGDXXUIRGTQ-UHFFFAOYSA-N
Smiles	ClCCC=C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H15Cl/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-12H,7,13H2

InChI Key

XGOZGDXXUIRGTQ-UHFFFAOYSA-N

Smiles

ClCCC=C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H15Cl/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-12H,7,13H2

Property Name	Value
Molecular Formula	C16H15Cl1
Molecular Weight	242.09
AlogP	4.75
Number of Rotational Bond	4.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H15Cl1

Molecular Weight

242.09

AlogP

4.75

Number of Rotational Bond

4.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5746-95-2
NORMAN SUSDAT
FDA SRS	8PM2TLA6P4
PubChem	79821
ChemSpider	72114.0

Resources

Reference

CAS NUMBER

5746-95-2

NORMAN SUSDAT

FDA SRS

8PM2TLA6P4

PubChem

79821

ChemSpider

72114.0

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

1,1'-(4-CHLORO-1-BUTENYLIDENE)BISBENZENE

Structure

Physicochemical Descriptors

Cross References