EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MQE6XG29YI

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MQE6XG29YI


InChI Key	DOUMFZQKYFQNTF-ZZXKWVIFSA-N
Smiles	OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2
InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

InChI Key

DOUMFZQKYFQNTF-ZZXKWVIFSA-N

Smiles

OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2

InChI

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

Property Name	Value
Molecular Formula	C18H16O8
Molecular Weight	360.08
AlogP	1.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	144.52
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H16O8

Molecular Weight

360.08

AlogP

1.76

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

144.52

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	20283-92-5
NORMAN SUSDAT
FDA SRS	MQE6XG29YI
PubChem	5315615
ChemSpider	4474888.0

Resources

Reference

CAS NUMBER

20283-92-5

NORMAN SUSDAT

FDA SRS

MQE6XG29YI

PubChem

5315615

ChemSpider

4474888.0

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

ROSMARINIC ACID

Structure

Physicochemical Descriptors

Cross References