EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9070038

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9070038


InChI Key	AVDUUCITKNRPLE-UHFFFAOYSA-N
Smiles	CCCCCc1cccc(OP(=O)(O)Oc2cccc(CCCCC)c2CCCCC)c1CCCCC
InChI	InChI=1S/C32H51O4P/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)35-37(33,34)36-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3,(H,33,34)

InChI Key

AVDUUCITKNRPLE-UHFFFAOYSA-N

Smiles

CCCCCc1cccc(OP(=O)(O)Oc2cccc(CCCCC)c2CCCCC)c1CCCCC

InChI

InChI=1S/C32H51O4P/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)35-37(33,34)36-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3,(H,33,34)

Property Name	Value
Molecular Formula	C32H51O4P1
Molecular Weight	530.35
AlogP	10.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	55.76
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C32H51O4P1

Molecular Weight

530.35

AlogP

10.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

55.76

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	64051-38-3
NORMAN SUSDAT
PubChem	116456
ChemSpider	72842.0

Resources

Reference

CAS NUMBER

64051-38-3

NORMAN SUSDAT

PubChem

116456

ChemSpider

72842.0

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

PHENOL, DIPENTYL-, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References