EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3067605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3067605


InChI Key	FXNREMQIVSLLHN-UHFFFAOYSA-N
Smiles	Oc1cc(O)c(Cc2cc(Cl)cc(Cc3c(O)cc(O)cc3)c2O)cc1
InChI	InChI=1S/C20H17ClO5/c21-15-7-13(5-11-1-3-16(22)9-18(11)24)20(26)14(8-15)6-12-2-4-17(23)10-19(12)25/h1-4,7-10,22-26H,5-6H2

InChI Key

FXNREMQIVSLLHN-UHFFFAOYSA-N

Smiles

Oc1cc(O)c(Cc2cc(Cl)cc(Cc3c(O)cc(O)cc3)c2O)cc1

InChI

InChI=1S/C20H17ClO5/c21-15-7-13(5-11-1-3-16(22)9-18(11)24)20(26)14(8-15)6-12-2-4-17(23)10-19(12)25/h1-4,7-10,22-26H,5-6H2

Property Name	Value
Molecular Formula	C20H17Cl1O5
Molecular Weight	372.08
AlogP	4.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	101.15
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H17Cl1O5

Molecular Weight

372.08

AlogP

4.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

101.15

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	31265-39-1
NORMAN SUSDAT
PubChem	169277
ChemSpider	148054.0

Resources

Reference

CAS NUMBER

31265-39-1

NORMAN SUSDAT

PubChem

169277

ChemSpider

148054.0

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

1,3-BENZENEDIOL, 4,4'-[(5-CHLORO-2-HYDROXY-1,3-PHENYLENE)BIS(METHYLENE)]BIS-

Structure

Physicochemical Descriptors

Cross References