EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M6I3U8GW5W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M6I3U8GW5W


InChI Key	NESPPCWGYRQEJQ-UHFFFAOYSA-N
Smiles	O=C(O)C(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C)C
InChI	InChI=1/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)

InChI Key

NESPPCWGYRQEJQ-UHFFFAOYSA-N

Smiles

O=C(O)C(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C)C

InChI

InChI=1/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)

Property Name	Value
Molecular Formula	C40H52O2
Molecular Weight	564.4
AlogP	11.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C40H52O2

Molecular Weight

564.4

AlogP

11.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	514-92-1
NORMAN SUSDAT
FDA SRS	M6I3U8GW5W
PubChem	94165

Resources

Reference

CAS NUMBER

514-92-1

NORMAN SUSDAT

FDA SRS

M6I3U8GW5W

PubChem

94165

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

TORULARHODIN

Structure

Physicochemical Descriptors

Cross References