EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90162787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90162787


InChI Key	OBOHMJWDFPBPKD-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H17ClO/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3

InChI Key

OBOHMJWDFPBPKD-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H17ClO/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3

Property Name	Value
Molecular Formula	C20H17Cl1O1
Molecular Weight	308.1
AlogP	5.23
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H17Cl1O1

Molecular Weight

308.1

AlogP

5.23

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14470-28-1
NORMAN SUSDAT
PubChem	84462
ChemSpider	8188.0

Resources

Reference

CAS NUMBER

14470-28-1

NORMAN SUSDAT

PubChem

84462

ChemSpider

8188.0

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

P-(CHLORODIPHENYLMETHYL)ANISOLE

Structure

Physicochemical Descriptors

Cross References