EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H850P004CZ
EPA CompTox	DTXSID9020299

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H850P004CZ

EPA CompTox

DTXSID9020299


InChI Key	RAPBNVDSDCTNRC-UHFFFAOYSA-N
Smiles	CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

InChI Key

RAPBNVDSDCTNRC-UHFFFAOYSA-N

Smiles

CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

Property Name	Value
Molecular Formula	C16H14Cl2O3
Molecular Weight	324.03
AlogP	3.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14Cl2O3

Molecular Weight

324.03

AlogP

3.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	510-15-6
NORMAN SUSDAT
FDA SRS	H850P004CZ
PubChem	10522
ChemSpider	10085.0

Resources

Reference

CAS NUMBER

510-15-6

NORMAN SUSDAT

FDA SRS

H850P004CZ

PubChem

10522

ChemSpider

10085.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CHLOROBENZILATE

Structure

Physicochemical Descriptors

Cross References