EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2K325S808
EPA CompTox	DTXSID4048353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2K325S808

EPA CompTox

DTXSID4048353


InChI Key	KSFOVUSSGSKXFI-UJJXFSCMSA-N
Smiles	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C
InChI	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

KSFOVUSSGSKXFI-UJJXFSCMSA-N

Smiles

CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C

InChI

InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

Property Name	Value
Molecular Formula	C34H34N4O4
Molecular Weight	562.26
AlogP	7.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	131.96
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H34N4O4

Molecular Weight

562.26

AlogP

7.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

131.96

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	553-12-8
NORMAN SUSDAT
FDA SRS	C2K325S808
PubChem	4971
ChemSpider	10469486.0

Resources

Reference

CAS NUMBER

553-12-8

NORMAN SUSDAT

FDA SRS

C2K325S808

PubChem

4971

ChemSpider

10469486.0

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

PROTOPORPHYRIN

Structure

Physicochemical Descriptors

Cross References