EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PM2XHD4UKM
EPA CompTox	DTXSID10173810

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PM2XHD4UKM

EPA CompTox

DTXSID10173810


InChI Key	ABDVUIRYSXXVKE-UHFFFAOYSA-N
Smiles	OCc1c2ccccc2c(Cl)c2ccccc12
InChI	InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2

InChI Key

ABDVUIRYSXXVKE-UHFFFAOYSA-N

Smiles

OCc1c2ccccc2c(Cl)c2ccccc12

InChI

InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2

Property Name	Value
Molecular Formula	C15H11Cl1O1
Molecular Weight	242.05
AlogP	4.14
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H11Cl1O1

Molecular Weight

242.05

AlogP

4.14

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	19996-02-2
NORMAN SUSDAT
FDA SRS	PM2XHD4UKM
PubChem	88329
ChemSpider	79686.0

Resources

Reference

CAS NUMBER

19996-02-2

NORMAN SUSDAT

FDA SRS

PM2XHD4UKM

PubChem

88329

ChemSpider

79686.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

10-CHLOROANTHRACENE-9-METHANOL

Structure

Physicochemical Descriptors

Cross References