EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NU9N7AFZ2A
EPA CompTox	DTXSID40280703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NU9N7AFZ2A

EPA CompTox

DTXSID40280703


InChI Key	ZGZVGZCIFZBNCN-UHFFFAOYSA-N
Smiles	CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1
InChI	InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3

InChI Key

ZGZVGZCIFZBNCN-UHFFFAOYSA-N

Smiles

CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1

InChI

InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3

Property Name	Value
Molecular Formula	C16H18O2
Molecular Weight	242.13
AlogP	3.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H18O2

Molecular Weight

242.13

AlogP

3.89

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1844-00-4
NORMAN SUSDAT
FDA SRS	NU9N7AFZ2A
PubChem	226969
ChemSpider	197425.0

Resources

Reference

CAS NUMBER

1844-00-4

NORMAN SUSDAT

FDA SRS

NU9N7AFZ2A

PubChem

226969

ChemSpider

197425.0

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

4,4'-(2-METHYLPROPYLIDENE)BISPHENOL

Structure

Physicochemical Descriptors

Cross References