EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I60EH8GECX
EPA CompTox	DTXSID2042692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I60EH8GECX

EPA CompTox

DTXSID2042692


InChI Key	WYZWZEOGROVVHK-GTMNPGAYSA-N
Smiles	C[C@@H]1C[C@@H]2[C@H](O2)/C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
InChI	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1

InChI Key

WYZWZEOGROVVHK-GTMNPGAYSA-N

Smiles

C[C@@H]1C[C@@H]2[C@H](O2)/C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1

InChI

InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1

Property Name	Value
Molecular Formula	C18H17Cl1O6
Molecular Weight	364.07
AlogP	2.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	96.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H17Cl1O6

Molecular Weight

364.07

AlogP

2.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

96.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	5137-90-6
NORMAN SUSDAT
FDA SRS	I60EH8GECX
PubChem	6323491
ChemSpider	20137057.0

Resources

Reference

CAS NUMBER

5137-90-6

NORMAN SUSDAT

FDA SRS

I60EH8GECX

PubChem

6323491

ChemSpider

20137057.0

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

RADICICOL

Structure

Physicochemical Descriptors

Cross References