EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9X7XHT5AML
EPA CompTox	DTXSID90215702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9X7XHT5AML

EPA CompTox

DTXSID90215702


InChI Key	FCIMDZFOYJBMLV-UHFFFAOYSA-N
Smiles	Cc1cc(Cc2c(O)c(C)cc(C)c2)c(O)c(C)c1
InChI	InChI=1S/C17H20O2/c1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h5-8,18-19H,9H2,1-4H3

InChI Key

FCIMDZFOYJBMLV-UHFFFAOYSA-N

Smiles

Cc1cc(Cc2c(O)c(C)cc(C)c2)c(O)c(C)c1

InChI

InChI=1S/C17H20O2/c1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h5-8,18-19H,9H2,1-4H3

Property Name	Value
Molecular Formula	C17H20O2
Molecular Weight	256.15
AlogP	3.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H20O2

Molecular Weight

256.15

AlogP

3.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6538-35-8
NORMAN SUSDAT
FDA SRS	9X7XHT5AML
PubChem	81029
ChemSpider	73102.0

Resources

Reference

CAS NUMBER

6538-35-8

NORMAN SUSDAT

FDA SRS

9X7XHT5AML

PubChem

81029

ChemSpider

73102.0

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

6,6'-METHYLENEDI-2,4-XYLENOL

Structure

Physicochemical Descriptors

Cross References