EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9PLB0BTT90
EPA CompTox	DTXSID10183116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9PLB0BTT90

EPA CompTox

DTXSID10183116


InChI Key	IRXSLJNXXZKURP-UHFFFAOYSA-N
Smiles	ClC(=O)OCC1c2ccccc2c2c1cccc2
InChI	InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2

InChI Key

IRXSLJNXXZKURP-UHFFFAOYSA-N

Smiles

ClC(=O)OCC1c2ccccc2c2c1cccc2

InChI

InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2

Property Name	Value
Molecular Formula	C15H11Cl1O2
Molecular Weight	258.04
AlogP	4.17
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H11Cl1O2

Molecular Weight

258.04

AlogP

4.17

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	28920-43-6
NORMAN SUSDAT
FDA SRS	9PLB0BTT90
PubChem	34367
ChemSpider	31647.0

Resources

Reference

CAS NUMBER

28920-43-6

NORMAN SUSDAT

FDA SRS

9PLB0BTT90

PubChem

34367

ChemSpider

31647.0

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-(9-FLUORENYL)METHYL CHLOROFORMATE

Structure

Physicochemical Descriptors

Cross References