EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A229SJ4C8M
EPA CompTox	DTXSID1062623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A229SJ4C8M

EPA CompTox

DTXSID1062623


InChI Key	DIBUFQMCUZYQKN-UHFFFAOYSA-N
Smiles	CCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChI	InChI=1S/C16H19O4P/c1-2-3-14-18-21(17,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3

InChI Key

DIBUFQMCUZYQKN-UHFFFAOYSA-N

Smiles

CCCCOP(=O)(Oc1ccccc1)Oc1ccccc1

InChI

InChI=1S/C16H19O4P/c1-2-3-14-18-21(17,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3

Property Name	Value
Molecular Formula	C16H19O4P1
Molecular Weight	306.1
AlogP	5.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	44.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H19O4P1

Molecular Weight

306.1

AlogP

5.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

44.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2752-95-6
NORMAN SUSDAT
FDA SRS	A229SJ4C8M
PubChem	17682
ChemSpider	16714.0

Resources

Reference

CAS NUMBER

2752-95-6

NORMAN SUSDAT

FDA SRS

A229SJ4C8M

PubChem

17682

ChemSpider

16714.0

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

BUTYL DIPHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References