EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S7I79E8GJI
EPA CompTox	DTXSID00206409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S7I79E8GJI

EPA CompTox

DTXSID00206409


InChI Key	IYPYKRAEQZVXSC-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(O)c(c1)c1ccccc1
InChI	InChI=1S/C16H18O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h4-11,17H,1-3H3

InChI Key

IYPYKRAEQZVXSC-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(O)c(c1)c1ccccc1

InChI

InChI=1S/C16H18O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h4-11,17H,1-3H3

Property Name	Value
Molecular Formula	C16H18O1
Molecular Weight	226.14
AlogP	4.36
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H18O1

Molecular Weight

226.14

AlogP

4.36

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	577-92-4
NORMAN SUSDAT
FDA SRS	S7I79E8GJI
PubChem	11351
ChemSpider	10873.0

Resources

Reference

CAS NUMBER

577-92-4

NORMAN SUSDAT

FDA SRS

S7I79E8GJI

PubChem

11351

ChemSpider

10873.0

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...

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Last update: Monday, 3 November 2025

2-BIPHENYLOL, 5-TERT-BUTYL-

Structure

Physicochemical Descriptors

Cross References