EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	13MC4DQK6Z
EPA CompTox	DTXSID8041618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

13MC4DQK6Z

EPA CompTox

DTXSID8041618


InChI Key	KPMWGGRSOPMANK-UHFFFAOYSA-N
Smiles	CC(C)=CC1C(C(=O)OCc2cc3OCOc3cc2Cl)C1(C)C
InChI	InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3

InChI Key

KPMWGGRSOPMANK-UHFFFAOYSA-N

Smiles

CC(C)=CC1C(C(=O)OCc2cc3OCOc3cc2Cl)C1(C)C

InChI

InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C18H21Cl1O4
Molecular Weight	336.11
AlogP	4.35
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H21Cl1O4

Molecular Weight

336.11

AlogP

4.35

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	70-43-9
NORMAN SUSDAT
FDA SRS	13MC4DQK6Z

Resources

Reference

CAS NUMBER

70-43-9

NORMAN SUSDAT

FDA SRS

13MC4DQK6Z

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

BARTHRIN

Structure

Physicochemical Descriptors

Cross References