EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RTO1IF8E7Z
EPA CompTox	DTXSID80211233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RTO1IF8E7Z

EPA CompTox

DTXSID80211233


InChI Key	NKCVHIPHZCIEFC-UHFFFAOYSA-N
Smiles	OC(COc1ccccc1)COc1ccccc1
InChI	InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2

InChI Key

NKCVHIPHZCIEFC-UHFFFAOYSA-N

Smiles

OC(COc1ccccc1)COc1ccccc1

InChI

InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2

Property Name	Value
Molecular Formula	C15H16O3
Molecular Weight	244.11
AlogP	2.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	38.69
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16O3

Molecular Weight

244.11

AlogP

2.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

38.69

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	622-04-8
NORMAN SUSDAT
FDA SRS	RTO1IF8E7Z
PubChem	12140
ChemSpider	11641.0

Resources

Reference

CAS NUMBER

622-04-8

NORMAN SUSDAT

FDA SRS

RTO1IF8E7Z

PubChem

12140

ChemSpider

11641.0

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

1,3-DIPHENOXY-2-PROPANOL

Structure

Physicochemical Descriptors

Cross References